Carbon Structures

Graphullerine

Graphullerine is composed of linked fullerene subunits, and it possesses characteristics of both two-dimensional carbon sheets and zero-dimensional carbon superatoms.

CIF File from supplemental data: https://www.nature.com/articles/s41586-022-05401-w
File: 41586_2022_5401_MOESM1_ESM.cif

VESTA used to visualize structure shown on left.

Atomsk used to convert CIF into LAMMPS data file with Mg atoms removed and run at 1K to show atomic motion.

### Created by Eric N. Hahn ###

### ericnhahn@gmail.com ###

### load graphullerine in LAMMPS ###

### Version 0.1 - 01/15/2023###

variable name string graphullerine_v01

log log.${name}

#--------------Initialize Simulation--------------------------

dimension 3

units metal

atom_style atomic

#--------------Create Atoms-----------------------------------

read_data graphullerine.data

mass * 12.01

reset_atom_ids #required as CIF structure has out of order atomic IDs

replicate 1 2 1

#--------------Define Interatomic Potential-------------------

pair_style airebo/morse 3.0

pair_coeff * * CH.airebo-m C C #required as original structure had 2 atoms

compute 3 all pe/atom

compute 4 all stress/atom NULL pair

#---------Run the simulation for thermal equilibration--------

velocity all create 0.1 4928459 dist gaussian

fix 1 all nve

run 50

velocity all create 0.1 4928459 dist gaussian

run 50

velocity all create 0.1 4928459 dist gaussian #3 velocity inits are used for

# a small amount of equil.

reset_timestep 0

thermo 10

thermo_style custom step pe ke etotal temp lx ly lz press atoms

dump 1 all custom 25 dump.${name}.* id x y z vx vy vz c_3 c_4[1] c_4[2] c_4[3]

timestep 0.001

run 5000

print "Job's done"