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Cluster Modeling of Quasi‐adaptive Phases in Vitreous Germanium Selenides by Oleh Shpotyuk; Roman Golovchak; Vitaliy Boyko; Sergei Kozyukhin is a Engineering article available to read on EtoBox.

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## Abstract The developed cluster modeling approach based on __ab‐initio__ calculations with RHF/6‐311G^\*^ basis set testifies absence of intermediate optimally‐constrained phase in binary Ge__~x~__ Se~100‐__x__~ system within 20 ≤ __x__ < 26 domain. It is shown, that character “outrigger raft” carcass is conserved for all glass compositions within expected reversibility window. Thus, the structure of binary Ge__~x~__ Se~100‐__x__~ glasses can be described in terms of “chains crossing” model in case of __x__ < 12, mixed “chains crossing” and “outrigger raft” models in case of 12 ≤ __x__ < 20 and modified “outrigger raft” model in case of __x__ ≥ 20. The expected reversibility window in binary Ge__~x~__ Se~100‐__x__~ glasses is shown to be only quasi‐adaptive phase, based on “outrigger raft” structural motive with two edge‐ and four corner‐sharing tetrahedra interconnected by optimally‐constrained Ge‐Se‐Se‐Ge bridges with extra Se atoms in ring‐like configurations replaced Se‐Se dimers. The results of quantum mechanics modeling are confirmed well by high‐resolution X‐ray photoelectron spectroscopy measurements in this system. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Who reads Cluster Modeling of Quasi‐adaptive Phases in Vitreous Germanium Selenides?

Author

Oleh Shpotyuk; Roman Golovchak; Vitaliy Boyko; Sergei Kozyukhin

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); Wiley - V C H Verlag GmbbH & Co.; Wiley (ISSN 1862-6351)

Published

2010

Language

EN

Field

Engineering (Physical Sciences)