| Abstract: | A qualitative algorithm for constructing large clusters of aerosil model structures is used. According to this algorithm and
the classification of amorphous silicas, aerosil is classified with tectosilicas, which are characterized by close packing
of silicon-oxygen tetrahedra. Two quantitative algorithms for constructing large close-packed clusters are proposed. The structures
of the clusters having from 10 to 24 silicon atoms, completely optimized by quantum chemical methods, were obtained. Small,
medium, and large clusters for modeling the local and collective properties of atomic and functional group packing in the
aerosil structure are distinguished.
Institute of Surface Chemistry, Ukrainian Academy of Sciences. Russian University of Peoples' Friendship. Translated fromZhurnal Struktumoi Khimii, Vol. 35, No. 3, pp. 16–26, May–June, 1994.
Translated by O. Kharlamova |
