CN111056546A - Method for continuously preparing carbon nano material, carbon atom chain and graphene - Google Patents
Method for continuously preparing carbon nano material, carbon atom chain and graphene Download PDFInfo
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Abstract
The invention belongs to the technical field of nano carbon materials, and discloses a method for continuously preparing a carbon nano material, a carbon atom chain and graphene, which combines atomic magnetism, electron spin parameters and calculated quantity to select first principle molecular dynamics simulation or select a proper interatomic potential function to perform classical molecular dynamics simulation; after the first-nature-principle molecular dynamics simulation method or the classical molecular dynamics simulation is determined, the parameters of the mould material, the surface crystal orientation, the temperature, the gap size, the ranges of fixed and movable atoms, the seed crystal pulling speed, the carbon source temperature and the incidence speed are adjusted, so that the carbon nano material continuously and controllably grows. The method solves the problems of low yield of the carbon nano material, difficult separation from a substrate or a main product, short size, uncontrollable process and incapability of continuous production, and adopts a molecular dynamics simulation method to assist in optimizing relevant parameters to continuously and controllably prepare the long nano carbon atomic chain and the large-area graphene.
Description
Technical Field
The invention belongs to the technical field of nano carbon materials, and particularly relates to a method for continuously preparing a carbon nano material, a carbon atom chain and graphene.
Background
Currently, the closest prior art: in the prior art, the development of nano materials promotes the research and development of nano devices, and meanwhile, the electrical conduction and the thermal conduction are core problems of electronic and photoelectric equipment, and the problems are more difficult to solve because the miniaturization of the nano electronic devices brings about the rapid improvement of power density. Therefore, efficient conduction and heat dissipation have become one of the key issues in the design of nanodevices.
Carbon atom chains and graphene, which are one of carbon nanomaterials with good electric conduction or heat conduction performance, are the nanomaterials with the theoretically thinnest diameter, and are the nanomaterials with the theoretically thinnest thickness, and can be respectively used as leads (or connecting wires) and substrates of some nano electronic devices, so that the preparation of long carbon atom chains and large-area graphene materials is particularly necessary.
For the existing carbon atom chain preparation technology, the prepared nano carbon atom chain is mostly a byproduct for preparing the carbon nano tube or the graphene, has low yield, is not easy to separate from a main product, has short size, uncontrollable process and continuous production, and has no perfect preparation process; for the current graphene preparation, methods such as physical or chemical vapor deposition (PVD or CVD) and the like are commonly used, the process is difficult to control, the yield is low, the area is small, the graphene is not easy to separate from a substrate, and continuous production cannot be realized.
Furthermore, in the prior art for preparing graphene, the CVD growth mainly relies on the cracking of precursor hydrocarbon gases (methane, ethane, etc.) to generate carbon atoms,and growing on the surface of a proper substrate to obtain the graphene. The process is that under the condition of proper high temperature, the surface of a Cu substrate forms a Cu single crystal surface, and then epitaxial heterogeneous growth is carried out; or controlling single-point nucleation and crystallization, thereby obtaining the high-quality graphene. The prior art discloses a method for producing a large-size single-layer graphene single crystal. The basic growth principle adopted by this technique is called "evolution selection growth" (evolution selection growth). The large-size single crystal eliminates weak points generated by interconnection among domains in the polycrystalline graphene, and finally, the fastest growing crystal grain occupies a dominant position to obtain high-quality single crystal graphite. Based on this principle, a CVD mass production apparatus which is easy to develop into a roll-to-roll form was successively developed: h2Introducing the/Ar mixed gas into the furnace normally, and introducing CH4the/Ar mixed precursor gas is aligned to the Cu/Ni substrate in a small-size nozzle mode, the overall temperature is kept above 1000 ℃, and the substrate uniformly moves at the speed of 1-2 cm/s.
In summary, the problems of the prior art are as follows: (1) the carbon nano material prepared at present has low yield, is not easy to separate from a substrate, has short size and uncontrollable process, and can not be continuously produced.
(2) At present, most of prepared carbon nano-atomic chains are byproducts for manufacturing carbon nano-tubes or graphene, but the carbon nano-atomic chains have low yield, are difficult to separate from main products, have short size, are uncontrollable in process and further cannot be produced continuously.
(3) In the prior art, the preparation process of graphene is difficult to control, the yield is low, the area of graphene is small, and a substrate and a graphene sheet are not easy to separate. The method for preparing graphene in the carbon nano material has poor repeatability or the preparation process is difficult to control accurately.
Disclosure of Invention
Aiming at the problems in the prior art, the invention provides a method for continuously preparing a carbon nano material, a carbon atom chain and graphene.
The present invention is achieved by a method for continuously preparing a carbon nanomaterial, the method comprising: selecting first principle molecular dynamics simulation by combining atomic magnetism, electron spin parameters and calculated quantity, or selecting a proper interatomic potential function to carry out classical molecular dynamics simulation; after the first-nature-principle molecular dynamics simulation method or the classical molecular dynamics simulation is determined, the parameters of the mould material, the surface crystal orientation, the temperature, the gap size, the ranges of fixed and movable atoms, the seed crystal pulling speed, the carbon source temperature and the incidence speed are adjusted, so that the carbon nano-material continuously and controllably grows in the simulation process.
Further, the method for continuously preparing the carbon nanomaterial further comprises:
establishing a crystal lattice mould model for growth, selecting an interatomic potential function and selecting a molecular dynamics simulation method;
step two, performing molecular dynamics simulation, namely inserting a carbon atom chain or graphene seed crystal into a through hole or a slit of a lattice mold, exposing the left end of the seed crystal out of the mold, leaving a space at the right end of the through hole or the slit, then injecting a carbon source from the right end of the through hole or the slit at a certain flow rate and a certain speed, forming a bond with the seed crystal chain after the carbon source moves leftwards in the through hole or the slit, and simultaneously drawing the left end of the seed crystal leftwards at a matched speed to drive the whole carbon nano material to move leftwards so as to leave a space for injecting the carbon source;
and step three, repeatedly circulating the step one to the step two to enable the carbon nano material to continuously and controllably grow.
Further, in the first step, the lattice model comprises a model frame, a mold and a carbon nano material seed crystal, wherein the mold is provided with a through hole with the diameter of R or a slit with the width of h;
taking Cu, Ni, Au, Ag, Pt metal or alloy crystal as a mold, wherein a through hole with the diameter of R or a slit with the width of h is opened in the lattice mold; selection of crystal orientation of the via in the lattice [ 111 ]]、[1 1 0]、[0 0 1]The value range of the diameter R of the through hole in the crystal orientation is as follows:
the crystal faces of the slit in the crystal lattice are selected from (111), (110) and (001), and the value range of the slit width h is as follows:
further, in the step one, a molecular dynamics simulation method is selected, first principle molecular dynamics simulation is carried out by combining factors such as atomic magnetism, electron spin, calculated quantity and the like, or classical molecular dynamics simulation is selected, and when the classical molecular dynamics simulation is carried out, a carbon atom chain adopts a Tersfoff potential function or a REBO potential function, a mold metal adopts an EAM potential function, and a potential function between carbon atoms and metal atoms adopts a Lennar-Jones potential or a Mores potential.
Further, the periphery of the through hole is larger than
Fixing a plurality of atoms, and relaxing and thermally vibrating the residual atoms and the carbon nano material seed crystal at 2/3 simulation temperature with the temperature reaching 30K and less than the melting point of the metal or the alloy; simulating that a plurality of atoms at the left end of the medium carbon nano material seed crystal have a speed less than that of
The speed is pulled to the left;
in the second step, the temperature of the injected whole die is less than 1200K and less than 2/3 of the melting point of the metal or the alloy; the temperature of the carbon source is less than 1500K.
Another object of the present invention is to provide a carbon nanodevice manufactured by implementing the method for continuously manufacturing a carbon nanomaterial.
Another object of the present invention is to provide a method for continuously preparing a carbon atom chain, comprising the steps of:
step 2, performing molecular dynamics simulation, inserting a carbon atom chain seed crystal into a through hole in the lattice mould, exposing the through hole at the left end of the seed crystal, and leaving a space at the right end of the through hole; injecting a carbon source from the right end of the through hole;
the carbon source moves to the left in the through hole and then is linked with the carbon atom chain seed crystal to form a bond, a new component of the carbon atom chain is formed, and meanwhile, the left end of the seed crystal is pulled to the left at the adjusted matching speed to drive the whole carbon atom chain to move to the left, so that a space is reserved for injecting the carbon source;
and 3, repeating the steps 1 to 2 to continuously and controllably grow the carbon atom chain.
Another object of the present invention is to provide a carbon atom chain nanodevice having conductive/thermal properties manufactured using the method for continuously manufacturing a carbon atom chain.
Another object of the present invention is to provide a method for continuously preparing graphene, which comprises the steps of:
step 2, performing molecular dynamics simulation, inserting the graphene seed crystal into a slit in the lattice mould, exposing the slit at the left end of the seed crystal, and leaving a space at the right end of the slit; injecting a carbon source from the right end of the slit; the carbon source moves leftwards in the slit and then is linked with the graphene seed crystal to form a bond, a new component of the graphene is formed, and meanwhile, the left end of the seed crystal is pulled leftwards at the adjusted matching speed to drive the whole graphene to move leftwards, so that a space is reserved for injecting the carbon source;
and 3, repeating the steps 1 to 2 to continuously and controllably grow the graphene.
Another object of the present invention is to provide a graphene nanodevice having conductive/thermal properties prepared using the method for continuously preparing graphene.
In summary, the advantages and positive effects of the invention are: the invention provides a method for continuously and controllably preparing long carbon nano materials, nano carbon atom chains and large-area graphene by adopting molecular dynamics simulation to assist in optimizing related parameters. Solves the problems that the carbon nano material prepared at present has low yield, is not easy to separate from main products, has short size, uncontrollable process and can not be continuously produced.
Solves the problems that the existing prepared nano carbon atom chain is mostly a byproduct for preparing the carbon nano tube or the graphene, has low yield, is not easy to separate from a main product, has short size, is uncontrollable in process and further cannot be continuously produced. Meanwhile, the problems that the preparation process of the graphene is difficult to control, the yield is low, the area of the graphene is small, and a substrate and a graphene sheet are not easy to separate are solved.
According to the invention, through simulation results and effect diagrams shown in figure 4, atomic chains and graphene can be continuously and controllably prepared by adopting proper parameters.
Drawings
Fig. 1 is a flow chart of a method for continuously preparing carbon nano-materials according to an embodiment of the present invention.
Fig. 2 is a front view (a) and a left view (b) of a molecular dynamic lattice model for continuous growth of nano carbon atom chains and a perspective view (c) of a molecular dynamic lattice model for continuous growth of nano graphene provided by an embodiment of the present invention.
Fig. 3 is a perspective view of a molecular dynamics model of continuous growth of a nano carbon atom chain according to an embodiment of the present invention.
Fig. 4 is a screenshot of a molecular dynamics simulation result of a continuous growth of a nanocarbon atom chain according to an embodiment of the present invention.
Fig. 5 is a front view of a graphene growth molecular dynamics simulation model provided in an embodiment of the present invention.
Fig. 6 is a screenshot of results of graphene growth molecular dynamics simulation (a)4ns, (b)8ns, (c)12ns, and (d)17ns provided by an embodiment of the present invention.
Detailed Description
In order to make the objects, technical solutions and advantages of the present invention more apparent, the present invention is further described in detail with reference to the following embodiments. It should be understood that the specific embodiments described herein are merely illustrative of the invention and are not intended to limit the invention.
The carbon atom chain of the nanometer prepared at present is mostly a byproduct for preparing the carbon nanotube or the graphene, has low yield, is not easy to separate from a main product, has short size, is uncontrollable in process and further cannot be continuously produced. The preparation process of the graphene is difficult to control, the yield is low, the area of the graphene is small, and the substrate and the graphene sheet are not easy to separate.
To solve the above problems, the present invention will be described in detail with reference to specific embodiments.
As shown in fig. 1, an embodiment of the present invention provides a method for continuously preparing a carbon nanomaterial, including: selecting first principle molecular dynamics simulation by combining atomic magnetism, electron spin parameters and calculated quantity, or selecting a proper interatomic potential function to carry out classical molecular dynamics simulation; after the first-nature-principle molecular dynamics simulation method or the classical molecular dynamics simulation is determined, parameters of various factors such as a mold material, a surface crystal orientation, a temperature, a gap size, a range of fixed and movable atoms, a seed crystal pulling speed, a carbon source temperature and an incidence speed are adjusted, so that the carbon nano-material continuously and controllably grows in the simulation process.
The method specifically comprises the following steps:
s101, establishing a crystal lattice mould model for growth, selecting an interatomic potential function and selecting a molecular dynamics simulation method.
S102, performing molecular dynamics simulation, inserting a carbon atom chain or graphene seed crystal into a through hole or a slit of a lattice mold, exposing the left end of the seed crystal out of the mold, leaving a space at the right end of the through hole or the slit, injecting a carbon source from the right end of the through hole or the slit at a certain flow rate, connecting the carbon source with the seed crystal chain after the carbon source moves leftwards in the through hole or the slit to form a bond, and simultaneously drawing the left end of the seed crystal leftwards at a matched speed to drive the whole carbon nano material to move leftwards so as to leave a space for injecting the carbon source.
And S103, repeating the steps S101 to S102 to continuously and controllably grow the carbon nano-materials.
The invention is further described with reference to specific examples.
The first embodiment is as follows:
the carbon atom chain of the nanometer prepared at present is mostly a byproduct for preparing the carbon nanotube or the graphene, has low yield, is not easy to separate from a main product, has short size, is uncontrollable in process and further cannot be continuously produced.
In order to solve the above problems, the present invention will be further described with reference to the accompanying drawings and technical solutions.
The method for continuously preparing the carbon atom chain provided by the embodiment of the invention comprises the following steps: selecting die materials such as single crystal Cu, Ni, Au, Ag, At or alloy and the like, selecting the diameter of a through hole and the orientation of the lattice of the through hole, selecting a potential function in the first-nature principle molecular dynamics simulation considering parameters such as atomic magnetism, electron spin, calculated quantity and the like or in the classical molecular dynamics simulation, and optimizing the die temperature, the carbon source temperature, the incidence speed and the drawing speed of a carbon atom chain so that the carbon atom chain can continuously and controllably grow in the simulation process.
The method specifically comprises the following steps:
first, a lattice model for molecular dynamics simulation is established, as shown in fig. 2: part A is a model frame; part B is Cu, Ni, Au, Ag, Pt or other metal or alloy crystal as mold, there is a through hole with diameter R in the lattice mold, and the crystal direction of the through hole in the lattice can be selected [ 111 ]]、[1 1 0]、 [0 0 1]An isotropic crystal orientation; part C is a seed of a chain of carbon atoms having an initial length (left end exposed out of the mold,
the right end of the hollow cylinder is provided with a distance,
). The value range of the through hole diameter R can be as follows:
optimum value is about
(variations due to different types of die metals and via crystallographic orientations).
Second step, fig. 3 is a perspective view of the molecular dynamics model: periodic boundary conditions may be employed along the y, z direction, with non-periodic fixed reflective boundary conditions along the x direction. In the molecular dynamics simulation process, a certain distance is arranged around the through hole of the die (outside the through hole)
Above) some atoms are fixed and the remaining atoms and chains of carbon atoms are seeded at a simulated temperature (temperature greater than 30K, 2/3 (units: K) less than the melting point of the metal or alloy) under relaxation and thermal vibration. A plurality of seed crystals (A) at the left end of the simulated medium carbon atom chain>3) The atoms, being drawn to the left at a certain speed. The sizes b and c of the models adopted in the simulation in FIG. 2 are both larger than
The size of the model along the traction direction of the carbon atom chain is adaptive to the simulation time and the preparation efficiency of the carbon atom chain.
Thirdly, two types of simulation methods are adopted for molecular dynamics simulation: the method of first-nature principle calculation can be adopted, the classical potential function method can also be adopted, and simulation software can be CPMD, XMD or LAMMPS and the like. In the former simulation method, factors such as atomic magnetism, electron spin, calculated quantity and the like need to be considered; with the latter method, a suitable interatomic potential function must be selected before the simulation preparation: the carbon atom chain can adopt potential functions of Tersoff, REBO (Reactive Empirical Bond Order) and the like; the mold metal can adopt EAM (Embedded-Atom Method) and other potential functions; the potential function between the carbon atom and the metal atom is Lennar-Jones potential, Mores potential, or the like. The potential function must be able to replicate properties of the material such as lattice constant, bond length (relative error < 3%), elastic modulus (relative error < 20%), etc.
The fourth step, firstly, inserting the carbon atom chain seed crystal into the through hole of the mould from the left end of the mould, exposing the through hole from the left end, and forming a certain space at the right end of the through hole, and then, heating to a certain temperature<2/3K less than the melting point of the metal or alloy), the incident velocity
A certain amount of carbon source with incident frequency is injected from the right end of the through hole of the die, the carbon source moves to the left in the through hole and then forms a new component of the carbon atom chain after being linked with the carbon atom chain seed crystal to form a bond, and meanwhile, the seed crystal pulls the carbon atom chain seed crystal to the left at a proper speed to drive the whole carbon atom chain to move to the left, so that a space is reserved for injecting the carbon source. In this way, carbonThe atomic chain can be continuously and controllably grown. As shown in fig. 4, which is a result of continuously preparing a carbon atom chain by molecular dynamics simulation, the off-white gray portion is a newly grown carbon atom chain. The simulation process may employ NVE ensembles.
And fifthly, the growth of the carbon atom chain depends on the mutual matching of multiple factors, the material of the mold is adjusted, a proper potential function is selected, and the parameters of the mold temperature, the crystal direction of the through hole, the diameter of the through hole, the range of fixed and movable atoms, the seed crystal traction speed, the carbon source temperature, the incidence speed and the incidence frequency are adjusted, so that the carbon atom chain can continuously and controllably grow in the simulation process.
And sixthly, optimizing an experiment or a production process under the guidance of a simulation calculation result, and continuously adjusting the parameters according to the actual growth condition.
And seventhly, when the carbon source enters the through hole of the die, the carbon source is free carbon atoms and is isolated from the outside.
Example two:
for the existing graphene preparation technology, methods such as physical or chemical vapor deposition and the like are commonly used, the process is difficult to control, the yield is low, the area is small, the graphene is difficult to separate from a substrate, and continuous production cannot be realized.
In order to solve the above problems, the present invention is described below with reference to the accompanying drawings and technical solutions.
The method for continuously preparing graphene provided by the embodiment of the invention comprises the following steps: selecting a proper interatomic potential function, and adjusting the parameters of the die material, the surface crystal orientation, the temperature, the gap size, the ranges of fixed atoms and movable atoms, the seed crystal traction speed, the carbon source temperature, the incidence speed and the incidence frequency to ensure that the graphene grows continuously and controllably in the simulation process.
The method specifically comprises the following steps:
in the first step, a classical molecular dynamics simulation method is adopted, and XMD or LAMMPS and the like can be selected as simulation software. Before the simulation preparation, a suitable interatomic potential function is selected: the carbon atom chain can adopt the potential functions of Tersoff, REBO (Reactive empirical bond Order) and the like; the mold metal can adopt EAM (Embedded-atomic method) and other kinds of potential functions; the potential function between carbon atoms and metal atoms assumes the Lennar-Jones potential or the Mores potential. The potential function must be able to replicate properties such as the lattice constant and bond length of the material (relative error < 3% compared to experimental results), and the elastic modulus (relative error < 20% compared to experimental results).
Secondly, establishing a lattice model for molecular dynamics simulation, as shown in fig. 5: the black part is a model frame; the dots with small diameters are metal or alloy crystals such as Cu, Ni, Au, Ag, Pt and the like serving as moulds, the gray parts are graphene seed crystals with certain sizes (the left end is exposed out of the mould,
the right end of the hollow cylinder is provided with a distance,
). The direction of the die perpendicular to the seed crystal can be [ 111 ]]、[1 1 0]、[0 0 1]And (4) an orientation of the crystal. The mould is divided into an upper layer and a lower layer, a slit is arranged in the middle of the mould, the distance between the slits is h,
h optimum value is about
(variations in the type of mold metal or alloy and the crystal orientation of the vertical seed crystal of the mold).
Third step, FIG. 2(c) is a perspective view of the molecular dynamics model: the reflection boundary conditions are fixed non-periodically along the x and z directions, and the periodic boundary conditions can be adopted along the y direction. In the molecular dynamics simulation process, a plurality of atomic layers (the number of layers is not less than 1) at the top and the bottom of the mold are fixed, and the rest layers of mold atoms (the number of layers is not less than 2) and graphene seed crystals relax and vibrate thermally at the simulation temperature (the temperature is more than 30K and is less than 2/3 (unit: K) of the melting point of the metal or alloy). In the simulation, a plurality of rows of atoms (the number of rows is not less than 3) at the left end of the graphene seed crystal are at a certain speed
Pulled to the left. The simulation adopts model sizes a and b with model atoms larger than
The size of the model along the graphene traction direction is adaptive to the simulation time and the graphene preparation efficiency.
The fourth step, firstly, the graphene seed crystal is clamped between the upper layer and the lower layer of the mould, the left end of the graphene seed crystal is exposed out of the slit of the mould, the right end of the slit has a certain space, and then a certain temperature is carried out<2/3 of 1200K and less than the melting point of the metal or alloy), incident velocity(s) ((R)
Direction substantially to the left), frequency of incidence (>1 atom/fs) of carbon source is injected from the right end of the slit of the mold, the carbon source moves leftwards in the slit and then forms a new component of graphene after being linked with the graphene seed crystal to form a bond, and meanwhile, the seed crystal is in a suitable speed
And (4) pulling the graphene seed crystal leftwards to drive the whole graphene to move leftwards, so as to leave a space for injecting a carbon source. In this way, the graphene can be continuously and controllably grown. The simulation process may employ NVE ensembles.
And fifthly, optimizing an experiment or a production process under the guidance of a simulation calculation result. In the actual production process, the carbon source is free carbon atoms when entering the die gap and is isolated from the outside.
In this example, Cu is used as the mold, and [ 111 ] of the mold lattice is taken in the z direction]Direction, traction speed
Isoparametric results give the figure 6 results. About 4000 new C atoms of graphene were grown in 17ns, nearly perfect graphene. FIG. 6 shows the molecular dynamicsAs a result of continuous preparation of graphene by mechanical simulation, the off-white part is newly grown graphene.
The present invention is further described below in conjunction with simulation results.
Simulation results and effect graphs are shown in the attached figures 4 and 6, and atomic chains and graphene can be continuously prepared by adopting proper parameters.
The above description is only for the purpose of illustrating the preferred embodiments of the present invention and is not to be construed as limiting the invention, and any modifications, equivalents and improvements made within the spirit and principle of the present invention are intended to be included within the scope of the present invention.
Claims (10)
1. A method for continuously preparing a carbon nanomaterial, comprising: selecting first principle molecular dynamics simulation by combining atomic magnetism, electron spin parameters and calculated quantity, or selecting a proper interatomic potential function to carry out classical molecular dynamics simulation; after the first-nature-principle molecular dynamics simulation method or the classical molecular dynamics simulation is determined, the parameters of the mould material, the surface crystal orientation, the temperature, the gap size, the ranges of fixed and movable atoms, the seed crystal pulling speed, the carbon source temperature and the incidence speed are adjusted, so that the carbon nano-material continuously and controllably grows in the simulation process.
2. The method for continuously preparing a carbon nanomaterial of claim 1, wherein the method for continuously preparing a carbon nanomaterial further comprises:
establishing a lattice mold model for growth, selecting an interatomic potential function and selecting a molecular dynamics simulation method;
step two, performing molecular dynamics simulation, namely inserting a carbon atom chain or graphene seed crystal into a through hole or a slit of a lattice mold, exposing the left end of the seed crystal out of the mold, leaving a space at the right end of the through hole or the slit, then injecting a carbon source from the right end of the through hole or the slit at a certain flow and flow rate, forming a bond with the seed crystal chain after the carbon source moves leftwards in the through hole or the slit, and simultaneously drawing the left end of the seed crystal leftwards at a matched speed to drive the whole carbon nano material to move leftwards so as to leave a space for injecting the carbon source;
and step three, repeatedly circulating the step one to the step two to enable the carbon nano material to continuously and controllably grow.
3. The method for continuously preparing carbon nanomaterial as claimed in claim 2, wherein in the first step, the lattice model comprises a model frame, a mold and a carbon nanomaterial seed crystal, the mold has a through hole with a diameter of R or a slit with a width of h;
taking Cu, Ni, Au, Ag, Pt metal or alloy crystal as a mold, wherein a through hole with the diameter of R or a slit with the width of h is opened in the lattice mold; selection of crystal orientation of the via in the lattice [ 111 ]]、[1 1 0]、[0 0 1]The value range of the diameter R of the through hole in the crystal orientation is as follows:
the crystal faces of the slit in the crystal lattice are selected from (111), (110) and (001), and the value range of the slit width h is as follows:
4. the method for continuously preparing carbon nanomaterial according to claim 2, wherein in the step-one selection of molecular dynamics simulation method, first principle molecular dynamics simulation is performed by combining factors such as atomic magnetism, electron spin, and calculated quantity, or classical molecular dynamics simulation is performed by selecting a method in which a chain of carbon atoms is subjected to classical molecular dynamics simulation using a tersfoff potential function or a REBO potential function, a mold metal is subjected to an EAM potential function, and a potential function between carbon atoms and metal atoms is subjected to Lennar-Jones potential or Mores potential.
5. The method for continuously preparing a carbon nanomaterial as claimed in claim 2, wherein in the second step, the periphery of the through hole is larger than that of the through hole
2/3 simulation temperature relaxation and thermal vibration of residual atoms and carbon nano material seed crystal at a temperature higher than 30K and lower than the melting point of the metal or alloy are fixed at a distance of a plurality of atoms; simulating that a plurality of atoms at the left end of the seed crystal of the medium carbon nano material are lower than the incident speed
Is pulled to the left;
in the second step, the temperature of the mould injected with carbon source atoms is less than 1200K and less than 2/3 of the melting point of the metal or the alloy;
the temperature of the carbon source is less than 1500K.
6. A carbon nanodevice manufactured by performing the method for continuously manufacturing a carbon nanomaterial according to any one of claims 1 to 5.
7. A method for continuously preparing a carbon atom chain, characterized in that it comprises the following steps:
step 1, selecting a first principle molecular dynamics simulation or a classical molecular dynamics and an interatomic potential function used for simulation, and establishing a lattice model used for growth;
step 2, performing molecular dynamics simulation, inserting the carbon atom chain seed crystal into a through hole or a slit in the lattice mould, exposing the through hole or the slit at the left end of the seed crystal, and leaving a space at the right end of the through hole or the slit; injecting a carbon source from the right end of the through hole or the slit;
the carbon source moves leftwards in the through hole or the slit and then is linked with the carbon atom chain seed crystal to form a bond, a new component of the carbon atom chain is formed, and meanwhile, the left end of the seed crystal is pulled leftwards at the adjusted matching speed and various factor parameters to drive the whole carbon atom chain or graphene to move leftwards, so that a space is reserved for injecting the carbon source;
and 3, repeating the steps 1 to 2 to ensure that the carbon atom chain continuously and controllably grows.
8. A carbon atom chain nanodevice having conductive/thermal properties prepared by the method for continuously preparing a carbon atom chain according to claim 7.
9. A method for continuously preparing graphene, which is characterized by comprising the following steps:
step 1, selecting classical molecular dynamics simulation and an interatomic potential function, and establishing a lattice model for growth;
step 2, performing molecular dynamics simulation, inserting the graphene seed crystal into a slit in the lattice mould, exposing the slit at the left end of the seed crystal, and leaving a space at the right end of the slit; injecting a carbon source from the right end of the slit;
the carbon source moves leftwards in the slit and then is linked with the graphene seed crystal to form a bond, a new component of the graphene is formed, and meanwhile, the left end of the seed crystal is pulled leftwards at the adjusted matching speed and various factor parameters to drive the whole graphene to move leftwards, so that a space is reserved for injecting the carbon source;
and 3, repeating the steps 1 to 2 to ensure that the graphene continuously and controllably grows.
10. A graphene nanodevice having conductive/thermal properties prepared using the method of continuously preparing graphene according to claim 9.
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| CN115270516A (en) * | 2022-09-05 | 2022-11-01 | 兰州理工大学 | Method and device for determining optimal characteristic combined surface of nano channel |
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