Lattice mechanical study of the structure of dodecasil-3C

A.J.M. Man, de, H. Kueppers, R.A. Santen, van

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Abstract

A recently developed partial charge potential model for SiO2 polymorphs, derived from quantum chem. calcns., was applied to the calcn. of the lattice energy-minimized structure and phys. properties of the low-d. SiO2 crystal Dodecasil-3C. Calcns. were performed using Ewald summations and without symmetry constraints. Results are compared with calcns. using the shell model of Sanders et al. (1983). Best agreement between exptl. and theor. predicted elastic consts. is achieved assuming a triclinic structure. To establish lattice stability, the vibrational frequency spectrum was calcd. For structures with imaginary frequencies, the corresponding at. displacements are used to deform the quasi-stationary geometry. On lattice energy minimization, the deformed structure transforms to a stable energy min. The large anisotropic temp. factors obsd. exptl. are mainly due to static disorder in at. positions
Original languageEnglish
Pages (from-to)2092-2099
JournalJournal of Physical Chemistry
Volume96
Issue number5
DOIs
Publication statusPublished - 1992

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