Pickard, Chris J., Milman, Victor and Winkler, Björn (2001) Is there theoretical evidence for a metallic carbon polymorph with space group symmetry at ambient conditions?. Diamond and Related Materials, 10 (12). pp. 2225-2227. DOI 10.1016/s0925-9635(01)00512-x.

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Abstract

Quantum mechanical calculations based on density functional theory and the generalised gradient approximation show that the equilibrium lattice parameter of a carbon polymorph with space group symmetry would be 3.08 Å, and hence very different from that of diamond. No local minimum in the dependence of the total energy on the lattice parameter has been found. Such a polymorph would be approximately 5 eV atom-1 less stable than diamond, suggesting that its synthesis is very unlikely. This finding is consistent with older density functional calculations and contradicts recent results of LCAO calculations, which have been used to support the interpretation of experimental data as showing the existence of a metallic carbon polymorph with space group symmetry .

Document Type:	Article
Keywords:	Metallic carbon polymorphs Density functional theory Cubic carbon polymorph
Research affiliation:	Kiel University
Refereed:	No
Date Deposited:	02 Feb 2012 09:10
Last Modified:	23 Sep 2019 19:22
URI:	https://oceanrep.geomar.de/id/eprint/16305

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