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High pressure phases of different tetraboranes

AuthorsSuárez-Alcubilla, Ainhoa; Gurtubay, I. G.; Bergara, Aitor
Crystal structure prediction
High pressure
Boron hydrides
Issue Date2014
PublisherTaylor & Francis
CitationHigh Pressure Research 34(1): 59-69 (2014)
AbstractHigh pressure phases of boron hydrides B4H10, B 4H8 and B4H6 and their stability against dissociation into H and smaller B-H units are reported. Structure predictions based on particle swarm optimization reveal that all the boron hydrides studied show a tendency to separate into smaller structural units at low pressure. Under high pressure, the three-dimensional network in all the stoichiometries selected seems to be the most favourable arrangement. A study of the dissociation of B4H10 reflects an affinity to dissociate into B4H8 and H2 in all the studied pressure range. Nevertheless, B4H8 does not seem to segregate in the studied pressure range and B4H6 may dissociate at 150 GPa. © 2013 © 2013 Taylor & Francis.
Identifiersdoi: 10.1080/08957959.2013.843174
e-issn: 1477-2299
issn: 0895-7959
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