forked from lijiext/lammps
56 lines
1.8 KiB
Plaintext
56 lines
1.8 KiB
Plaintext
# The minimal unit cell for graphine contains only 2 atoms:
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# (which I arbitrarily named "C1" and "C2")
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Graphene {
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# atomID molID atomType charge x y z
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write("Data Atoms") {
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$atom:C1 $mol:... @atom:C 0.0 -0.61487803668695 -0.355 0.0000
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$atom:C2 $mol:... @atom:C 0.0 0.61487803668695 0.355 0.0000
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}
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# Now define the "C" atom type
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write_once("Data Masses") {
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@atom:C 12.0
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}
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write_once("In Settings") {
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# i j epsilon sigma
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pair_coeff @atom:C @atom:C lj/cut/coul/long 0.068443 3.407
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# These Lennard-Jones parameters come from
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# R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus,
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# Chem Phys Lett, 348:187 (2001)
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# Define a group consisting of only carbon atoms in graphene molecules
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group Cgraphene type @atom:C
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}
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write_once("In Init") {
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# -- Default styles (used in this file for graphene carbon) --
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units real
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atom_style full #(full enables you to to add other molecules later)
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pair_style hybrid lj/cut/coul/long 10.0
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}
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} # Graphene
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# This is a 2-dimensional hexagonal unit cell. The unit vectors are:
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#
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# (2.4595121467478, 0, 0)
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# (1.2297560733739, 2.13, 0)
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#
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# You can create a sheet of single-layer graphene this way:
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#
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# small_crystal = new Graphene [3].move(2.45951214, 0, 0)
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# [3].move(1.229756, 2.13, 0)
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#
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# For thicker sheets, follow the instructions in the "graphite.lt" file.
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#
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# Note: The length of each carbon-carbon bond is currently 1.42 Angstroms.
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# To increase it to 1.422 Angstroms, uncomment the following line:
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#
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# Graphene.scale(1.0014084507042254) # 1.0014084507042254 = 1.422 / 1.42
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#
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# You will have to change the unit cell lattice vectors (see above) accordingly
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