Winkler, Björn, Pickard, Chris J., Milman, Victor, Klee, W. E. and Thimm, Georg (1999) Prediction of a nanoporous sp2-carbon framework structure by combining graph theory with quantum mechanics. Chemical Physics Letters, 312 (5-6). pp. 536-541. DOI 10.1016/s0009-2614(99)00943-4.

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Abstract

A nanoporous carbon framework structure is predicted by combining graph theoretical approaches and density functional calculations. Bond lengths in this polymorph, with all atoms sp2-hybridised, are in good agreement with typical C-C and C=C bond lengths, bond angles are close to 120°, and it is 0.36 eV/atom less stable than diamond. The electronic structure suggests it is a quasi-one-dimensional metal with anisotropic electronic properties and a spectroscopic signature. The compound has a high bulk modulus of 234(1) GPa but a density similar to that of graphite and amorphous carbon. Changes in the lattice parameters on compression are strongly anisotropic.

Document Type:	Article
Research affiliation:	Kiel University
Refereed:	No
Date Deposited:	02 Feb 2012 09:14
Last Modified:	23 Sep 2019 22:37
URI:	https://oceanrep.geomar.de/id/eprint/16372

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