Hexagon Preserving Carbon Nanofoams

Details Hexagon Preserving Carbon Nanofoams Hexagon Preserving Carbon Nanofoams

2011-06-29

arxiv.org/abs/1106.5888v1

Physics

Condensed Matter

Materials Science

Book chapter in the book entitled "Computer based modelling of novel carbon systems and their properties", published in L. col

Scientific paper

Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method with periodic boundary conditions (PBC) was employed to study energetics, the stability and electronic properties of this unusual class of carbon systems. Concerning the most stable phases of carbon (graphite and diamond), foams show high structural stability at very low mass density. The electronic band structure and electronic DOS (density of states) of foams indicate a similar size dependence as carbon nanotubes. The calculated bulk moduli are in the range between that of graphite (5.5 GPa) and diamond (514 GPa). These structures may represent novel stable carbon modifications with sp$^2$+sp$^3$ hybridization.

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