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- W294147420 abstract "Silica gel is one of the most widely used components of catalytic systems. This paper simulates the bulk of the SiO/sub 2/ structure, as well as certain sites formed on the SiO/sub 2/ surface. They were simulated with an approach based on a model of a cyclic cluster which is essentially a unit cell with cyclic boundary conditions imposed on its molecular orbitals. This paper also examines the defects on an SiO/sub 2/ surface. The calculated charges on atoms and the energy parameters of cyclic clusters are presented." @default.
- W294147420 created "2016-06-24" @default.
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- W294147420 date "1985-09-01" @default.
- W294147420 modified "2023-09-26" @default.
- W294147420 title "Electronic structure and energy spectrum of defects on catalyst surfaces. I. Electroneutral and charged sites on a silica gel surface. Investigation in the framework of the cyclic-cluster model and the Mindo/3 approximation" @default.
- W294147420 hasPublicationYear "1985" @default.
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