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Deformation of graphite lattices by interstitial C2 molecules

✍ Scribed by E. Santos; M.Leal De Santos

Publisher
Elsevier Science
Year
1968
Tongue
English
Weight
485 KB
Volume
6
Category
Article
ISSN
0008-6223

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✦ Synopsis

Calculations are made of the self-energy of an interstitial C, molecule placed between the layers of an otherwise perfect graphite crystal. It is essential to allow for deformation of the layers up to two on each side of the interstitial. The maximum displacement of an atom near the interstitial is about 0.7 A. A carbon-carbon repulsion potential due to CROWELL is used. The deformation energy of the layers is calculated by a method due to COULSON and SENENT. The self-energy of an interstitial C, molecule (i.e. energy difference between the interstitial situation and a perfect lattice with the C, molecule carefully removed) is about 4.25 eV. The migration energy of the interstitial molecule is estimated to be about 0.24 eV.

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