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Ab initio approach to the development of interatomic potentials for the shell model of silica polymorphs

✍ Scribed by K. de Boer; A.P.J. Jansen; R.A. van Santen

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 635 KB
Volume: 223
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)00406-4

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✦ Synopsis

We have developed a new method for deriving parameters for the shell model of silica polymorphs. All parameters for the shell model are derived in a self-consistent way from ab initio energy surfaces, polarizabilities and dipole moments of small clusters. This yields an ab initio partial charge shell model potential. The predictive power of our potential is demonstrated by presenting predictions for the structure of aquartz, a-cristobalite, coesite, stishovite and the IR spectrum of a-quartz which are compared with experiment and predictions of the widely used potentials of Jackson and Catlow, and Kramer, Farragher, van Beest and van Santen.

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