Framework silica structures generated using simulated annealing with a potential energy function based on an H6Si2O7 molecule

A simulated annealing technique was used to search for global and local minimum energy structures of a potential energy model for silica. The model is based on ab initio SCF MO calculations on the disilicic acid molecule, H₆Si₂O₇. Starting with 4 SiO₂ units, with the atoms randomly distributed in the unit cell, 23 distinct silica tetrahedral framework structures were found, with a variety of space group symmetries and cell dimensions. Despite the assumption of P 1 space group symmetry for the starting structure, only 7 of the local minimum energy structures were found to possess triclinic symmetry with the remainder exhibiting symmetries ranging from P c to to within 0.001 Å. Although the interaction potential for the disilicic acid molecule has a single minimum energy SiO bond length and SiOSi angle, the local minimum energy structures exhibit angles that range between 105° and 180° and bond lengths that range between 1.55 and 1.68 Å. The correlation observed for coesite and the other silica polymorphs between SiO bond length and f_s(O) is reproduced. The generated structures show a wide variety of coordination sequences, ring sizes and framework densities, the later ranging from 19.8 to 35.5 Si/1000 ų. The energies of these structures correlate with their framework densities, particularly for higher energy structures.