2006/12/05 by Gotthard Seifert, Agnieszka Kuc, Thomas Heine · 103 citations
Chemistry · Materials Science · Physics and Astronomy · #Boron and Carbon Nanomaterials Research #Carbon Nanotubes in Composites #Carbon fibers #Carbon nanofoam #Carbon nanotube #Chemical engineering #Chemical physics #Chemistry #Composite material #Composite number #Computational chemistry #Density functional theory #Diamond #Diamond-like carbon #Electronic structure #Graphene research and applications #Graphite #Materials science #Nanotechnology #Porosity #Structural stability #Thin film #Tight binding #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.74.214104
published in Physical Review B 74(21) (American Physical Society) · 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
openalex publication_date 2006/12/05 · arxiv created 2011/06/29 · arxiv updated 2013/02/15 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Carbon foams are hypothetical carbon allotropes that contain graphitelike (sp2 carbon) segments, connected by sp3 carbon atoms, resulting in porous structures. In this work the density-functional-based tight-binding method with periodic boundary conditions was employed to study the energetics, the stability, and the 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 density of states of foams indicate a similar size dependence as for carbon nanotubes. The calculated bulk moduli are in the range between those of graphite (5.5\phantom\rule0.3em0exGPa) and diamond (514\phantom\rule0.3em0exGPa). These structures may represent stable carbon modifications with sp2\text\ensuremath-sp3 hybridization. The low density and high porosity make the carbon foams interesting as materials for hydrogen storage, for example.