RT info:eu-repo/semantics/bookPart
T1 Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
A1 Alonso, Lydia
A1 Alonso Martín, Julio Alfonso
A1 López Santodomingo, María José
K1 Nanoporous carbons
K1 Molecular dynamics simulations
AB The most stable form of solid carbon is graphite, a stacking of graphene2 layers in which the carbon atoms show sp2 hybridization which leads to strong intra3layer bonding. Diamond is a denser phase, obtained at high pressure. In diamond the4 carbon atoms show sp3 hybridization. Metastable solid carbon phases can be pre5pared also with lower density than graphite (in fact, densities lower than water); for6 instance the carbide-derived carbons. These are porous materials with a quite disor7dered structure. Atomistic computer simulations of carbide-derived carbons indicate8 that the pore walls can be viewed as curved and planar nanographene ribbons with9 numerous defects and open edges. Consequently, the hybridization of the carbon10 atoms in the porous carbons is sp2. Because of the high porosity and large specific11 surface area, nanoporous carbons find applications in gas adsorption, batteries and12 nanocatalysis, among others. We have performed computer simulations, employing13 large simulation cells and long simulation times, to reveal the details of the structure14 of the nanoporous carbons. In the dynamical simulations the interactions between15 the atoms are represented by empirical many-body potentials. We have also investi16gated the effect of the density on the structure of the disordered carbons and on the17 hybridization of the carbon atoms. At low densities, typical of the porous carbide18derived carbons formed experimentally, the hybridization is sp2. On the other hand,19 as the density of the disordered material increases, a growing fraction of atoms with20 sp3 hybridization appears
PB Springer International Publishing
YR 2018
FD 2018
LK http://uvadoc.uva.es/handle/10324/29154
UL http://uvadoc.uva.es/handle/10324/29154
LA eng
NO Festschrift Volume. Many-body approaches at different scales: a tribute to N. H. March on the occasion of his 90th birthday. Edited by G. G. N. Angilella, C. Amovilli. Springer, chapter 3, pp 17-40 (2018)
DS UVaDOC
RD 07-ago-2024