Hexagon-preserving carbon foams: Properties of hypothetical carbon allotropes

Agnieszka Kuc and Gotthard Seifert
Phys. Rev. B 74, 214104 – Published 5 December 2006

Abstract

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 (5.5GPa) and diamond (514GPa). These structures may represent stable carbon modifications with sp2sp3 hybridization. The low density and high porosity make the carbon foams interesting as materials for hydrogen storage, for example.

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  • Received 28 July 2006

DOI:https://doi.org/10.1103/PhysRevB.74.214104

©2006 American Physical Society

Authors & Affiliations

Agnieszka Kuc and Gotthard Seifert*

  • Physikalische Chemie, Technische Universität Dresden, Bergstrasse 66b, 01062 Dresden, Germany

  • *Electronic address: Gotthard.Seifert@chemie.tu-dresden.de

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Issue

Vol. 74, Iss. 21 — 1 December 2006

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