article
Theoretical characterization of several models of nanoporous carbon
Registro en:
F Valencia et al 2003 New J. Phys. 5 123
Autor
Valencia Hernández, Felipe
Romero Castro, Aldo Humberto
Hernandez, Eduardo R.
Terrones Maldonado, Mauricio
Terrones Maldonado, Humberto
Resumen
"Elastic, electronic and vibrational properties of seven models of
nanoporous carbon are reported. The studied structures are periodic graphitic
arrangements with heptagonal and octagonal rings of carbon, known as
Schwarzites. The calculations were performed within a non-orthogonal tight
binding framework which has been shown to be reliable for diamond, graphene
layers, fullerenes and carbon nanotubes. In contrast with previous studies, each
structure was properly relaxed, so that differences between each model must
be assigned to intrinsic properties rather than to differences in their construction.
Thermodynamic properties were calculated from the vibrational density of states."