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

<p><strong>Computational Data for Publication:</strong></p> <p>&nbsp;</p> <p><strong>NOTE for nomenclature</strong>: TPY in the computational data = <span>HTPHPB in the main text</span></p> <p>&nbsp;</p> <p><strong>Optimized TPY Geometry</strong>: tpy_optimized_coord.xyz</p> <p>&nbsp;</p> <p><strong>Data for Figure 1d</strong>: 1tpy_hbnum.kde.2.dat, 5tpy_hbnum.kde.2.dat</p> <p><strong>Data for Figure 1e</strong>: 1tpy_alldihedral.kde.1.dat, 5tpy_alldihedral.kde.1.dat</p> <p>&nbsp;</p> <p><strong>TPY_DATA.zip</strong>: Results of the minimization and MD equilibrations for 1 TPY and 5 TPY cases.</p> <p>1tpy:</p> <p>tpy_wat_inter_minimenergy</p> <p>tpy_wat_inter_70knvt_eq1</p> <p>tpy_wat_inter_300knvt_eq1</p> <p>tpy_wat_inter_300knvt_eq2</p> <p>5tpy:</p> <p>tpy_wat_inter_minimenergy</p> <p>tpy_wat_inter_70knvt_eq1</p> <p>tpy_wat_inter_300knvt_eq1</p> <p>tpy_wat_inter_300knvt_eq2</p> <p><strong>Data for Supplementary Table 1: 1tpy_dftb_d3bj_sp.zip</strong> and <strong>5tpycluster_dftb_d3bj_sp.zip</strong>: DFTB-D3BJ single point calculation results for 1 TPY and 5 TPY cluster geometries extracted from each last MD equilibration.&nbsp;</p> <p>&nbsp;</p>