Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp2 carbon) segments, connected by sp3 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 sp2+sp3 hybridization.
@article{arxiv.1106.5888,
title = {Hexagon Preserving Carbon Nanofoams},
author = {Gotthard Seifert and Agnieszka Kuc and Thomas Heine},
journal= {arXiv preprint arXiv:1106.5888},
year = {2013}
}
Comments
Book chapter in the book entitled "Computer based modelling of novel carbon systems and their properties", published in L. colombo and A. Fasolino (eds.). The original publication is available at www.springerlink.com