Mb. Boisen et al., A generation of framework structures for the tectosilicates using a molecular-based potential energy function and simulated annealing strategies, MICROP M M, 29(3), 1999, pp. 219-266
More than 1400 framework model structures have been derived using simulated
annealing strategies and the geometry and a potential energy function calc
ulated for the disilicic acid molecule. The derivation was undertaken start
ing with either 3 or 6 formula units of SiO2 randomly distributed in a unit
cell of variable geometry and P1 space group symmetry. More than 40 model
low energy structures are described, including quartz and a mixed stacking
sequences of tridymite and cristobalite. As observed in earlier calculation
s with 4 formula units per unit cell, the tridymite topology was not genera
ted. In addition to model structures that match or relate to the framework
structures of the zeolites NaJ, bikitaite, sodalite and cancrinite, model s
tructures with Si networks were derived that match those enumerated by Smit
h [J.V. Smith, Am. Min. 62 (1977) 703] and O'Keeffe and Brese [M. O'Keeffe,
N.E. Brese, Acta Cryst. A48 (1992) 663]. A number of the model structures
are apparently new and have yet to be described and cataloged. The successf
ul derivation of the known structure types of silica and the framework mode
ls of known tectosilicates using molecular models, indicate that the forces
that govern the structure of silica behave as if short ranged. (C) 1999 El
sevier Science B.V. All rights reserved.