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.
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References
R. Iler,The Chemistry of Silica, Wiley, New York (1979).
V. A. Tertykh and L. A. Belyakova,Chemical Reactions Involving the Silica Surface [in Russian], Naukova Dumka, Kiev (1991).
A. A. Chuiko and Yu. I. Gorlov,The Chemistry of the Silica Surface: Structure, Active Centers, and Sorption Mechanisms [in Russian], Naukova Dumka, Kiev (1992).
E. F. Sheka, I. Natkanets, V. D. Khavryuchenko, et al.,J. Electron. Spectrosc. Relat. Phenom.,54/55, 855 (1990).
E. F. Sheka, I. Natkanets, V. D. Khavryuchenko, et al.,Zh. Fiz. Khim.,67 (No. 1), 38–46 (1993).
I. Natkanets, J. Fricke, V. Khavryuchenko, et al.,Physica B,180/181, 522 (1992).
E. F. Sheka, I. V. Markichev, V. D. Khavryuchenko, and I. Natkanets,Zh. Struk. Khim.,34, No. 4, 39–51 (1993).
F. Liebau,Structural Chemistry of Silicates, Springer-Verlag, Berlin (1985).
V. D. Khavryuchenko and E. F. Sheka,Zh. Struk. Khim.,35, No. 2, 74–84 (1994).
V. Ugliengo Saunders and E. Garrone,J. Phys. Chem.,94, 2280 (1990).
A. N. Lazarev,Vibration Spectroscopy and Structure of Silicates [in Russian], Nauka, Leningrad (1968).
V. I. Lygin and Kh. G. Magomedbekov,Zh. Struk. Khim.,26, No. 3, 28–32 (1985).
A. F. Wright and M. S. Lehmann,J. Solid State Chem.,36, 371 (1981).
D. R. Peacor and M. J. Buerger,Am. Miner.,47, 539 (1962).
K. Kihara,Kristallografia,148, 237 (1978).
V. A. Zaets,CLUSTER-Z1 Package on Computational Chemistry [in Russian], Inst. Surf. Chem., Ukr. Acad. Sci. (1990).
V. D. Khavryuchenko and E. F. Sheka,Zh. Struk. Khim.,35, No. 3, 27–34 (1994).
T. Clark,A Handbook of Computational Chemistry: A Practical Guide to Chemical Structure and Energy Calculations, Wiley, New York, (1985).
V. V. Strelko,Adsorbtsiya Adsorbenty,2, 65 (1974).
V. A. Sobolev, V. S. Ivanov, and V. I. Furman,Ukr. Fiz. Zh.,43, 147 (1977).
E. F. Sheka, V. Khavryuchenko, I. Natkanets, et al.Physica B,174, 182 (1991).
E. F. Sheka, V. D. Khavryuchenko, I. Natkanets, et al.,Zh. Struk. Khim.,33, No. 4, 66–75 (1992).
V. Khavryuchenko, I. Natkanets, and E. Sheka,VIth School on Neutron Physics, Alushta, 90, Vol. 2 (1991), p. 157.
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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
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Khavryuchenko, V.D., Sheka, E.F. Computational modeling of amorphous silica. 2. Modeling the initial structures. Aerosil. J Struct Chem 35, 291–298 (1994). https://doi.org/10.1007/BF02578279
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DOI: https://doi.org/10.1007/BF02578279