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Título
Computer simulations of the structure of nanoporous carbons and higher density phases of carbon
Año del Documento
2018
Editorial
Springer International Publishing
Documento Fuente
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)
Zusammenfassung
The most stable form of solid carbon is graphite, a stacking of graphene
2 layers in which the carbon atoms show sp2 hybridization which leads to strong intra3
layer bonding. Diamond is a denser phase, obtained at high pressure. In diamond the
4 carbon atoms show sp3 hybridization. Metastable solid carbon phases can be pre5
pared also with lower density than graphite (in fact, densities lower than water); for
6 instance the carbide-derived carbons. These are porous materials with a quite disor7
dered structure. Atomistic computer simulations of carbide-derived carbons indicate
8 that the pore walls can be viewed as curved and planar nanographene ribbons with
9 numerous defects and open edges. Consequently, the hybridization of the carbon
10 atoms in the porous carbons is sp2. Because of the high porosity and large specific
11 surface area, nanoporous carbons find applications in gas adsorption, batteries and
12 nanocatalysis, among others. We have performed computer simulations, employing
13 large simulation cells and long simulation times, to reveal the details of the structure
14 of the nanoporous carbons. In the dynamical simulations the interactions between
15 the atoms are represented by empirical many-body potentials. We have also investi16
gated the effect of the density on the structure of the disordered carbons and on the
17 hybridization of the carbon atoms. At low densities, typical of the porous carbide18
derived 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 with
20 sp3 hybridization appears
Palabras Clave
Nanoporous carbons
Molecular dynamics simulations
Idioma
eng
Derechos
openAccess
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