Monolayer nanocrystalline graphene synthesized from pyrolyzing Langmuir monolayer of polyaromatic hydrocarbon: Computational Data

Computational Data for Publication:

NOTE for nomenclature: TPY in the computational data = HTPHPB in the main text

Optimized TPY Geometry: tpy_optimized_coord.xyz

Data for Figure 1d: 1tpy_hbnum.kde.2.dat, 5tpy_hbnum.kde.2.dat

Data for Figure 1e: 1tpy_alldihedral.kde.1.dat, 5tpy_alldihedral.kde.1.dat

TPY_DATA.zip: Results of the minimization and MD equilibrations for 1 TPY and 5 TPY cases.

1tpy:

tpy_wat_inter_minimenergy

tpy_wat_inter_70knvt_eq1

tpy_wat_inter_300knvt_eq1

tpy_wat_inter_300knvt_eq2

5tpy:

tpy_wat_inter_minimenergy

tpy_wat_inter_70knvt_eq1

tpy_wat_inter_300knvt_eq1

tpy_wat_inter_300knvt_eq2

Data for Supplementary Table 1: 1tpy_dftb_d3bj_sp.zip and 5tpycluster_dftb_d3bj_sp.zip: DFTB-D3BJ single point calculation results for 1 TPY and 5 TPY cluster geometries extracted from each last MD equilibration.