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Abstract
High pressure phases of boron hydrides B4H10, B4H8 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.
Acknowledgements
A. Bergara, I. G. Gurtubay and A. Suarez-Alcubilla are grateful to the Department of Education, Universities and Research of the Basque Government, UPV/EHU (Grant No. IT756-13) and the Spanish Ministry of Science and Innovation (Grant No. FIS2010-19609-C02-01) for financial support. A. Suarez-Alcubilla also acknowledges support from the CSIC-JaePredoc program, co-financed by ESF.