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Semiclassical interatomic potential for carbon and its application to the self-interstitial in graphite

Heggie, MI (1991) Semiclassical interatomic potential for carbon and its application to the self-interstitial in graphite Journal of Physics: Condensed Matter, 3 (18). pp. 3065-3079.

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Abstract

A semiclassical interatomic potential for carbon is discussed which is based on the proximity cell (the Wigner-Seitz cell) around each atom. It introduces three internal degrees of freedom per atom, representing the magnitude and direction of the p orbital that is not involved in sp hybridization. Its direct interpolation between sp2 and sp 3 configurations combined with good elastic properties allows its use on problematic defects, such as the interplanar interstitial in graphite, which is given as an example.

Item Type: Article
Authors :
NameEmailORCID
Heggie, MIm.heggie@surrey.ac.ukUNSPECIFIED
Date : 1 December 1991
Identification Number : 10.1088/0953-8984/3/18/002
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:43
Last Modified : 17 May 2017 12:43
URI: http://epubs.surrey.ac.uk/id/eprint/836474

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