Quantum chemical study of the network modification in vitreous B2O3статья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The possible ways of rearrangement of a random B2O3 network were investigated in a cluster approach on semiempirical MNDO level. Interlayer intel action was found to be able to form metastable hypervalent structures with fourfold-coordinated B and threefold-coordinated O atoms. The B-O bonds in such configurations were weaker than ordinary ones and are similar for intra-and interlayer interactions. As a result, in such structures the moderate-energy switching of B-O bonds and linking of neighbor layers ale possible. Destruction of the network is shown to start at puckered regions of the network and at the boroxol rings. The formation of fragments with -B=O defects is the most energetically favorable, and we expect to find a band in the region of 2000 cm(-1) (vibration of B=O double bond) in the IR-spectrum of molten B2O3. Implantation of a -B=O fragment into the B-O bond of the neighbor layer with creation of interlayer linkage is possible. As a result the B2O3 network will have the properties of a three-dimensional structure. (C) 1998 Elsevier Science B.V.