Electronic and vibrational densities of states of ab initio generated nanoporous carbons

摘要: Abstract We investigate the electronic and vibrational densities of states (eDOS vDOS, respectively) nanoporous carbon (np-C) simulationally obtained from a crystalline diamond-like supercell with 216 atoms graphite-like 256 atoms. The structures were generated by an ab initio molecular dynamics process at constant temperature (1000 K) using density functional code based on Harris functional, following procedure implemented Valladares et al. [1] . resulting samples are essentially amorphous their pore sizes fall within nanometer length scale. study total partial eDOS shows dominant presence sp2 hybridization in both models also systems without gap. In calculated vDOS extended spectrum around 300 meV is observed clear separation acoustic optical modes appears. compared to those for samples, since no experimental determinations porous materials found.