2024-03-28T08:56:31Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1025972016-10-20T09:28:47Zcom_10261_115com_10261_3col_10261_368
00925njm 22002777a 4500
dc
Suárez-Alcubilla, Ainhoa
author
Gurtubay, I. G.
author
Bergara, Aitor
author
2014
High 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.
High Pressure Research 34(1): 59-69 (2014)
http://hdl.handle.net/10261/102597
10.1080/08957959.2013.843174
http://dx.doi.org/10.13039/501100004837
http://dx.doi.org/10.13039/501100003339
http://dx.doi.org/10.13039/501100000780
http://dx.doi.org/10.13039/501100003086
Dissociation
Crystal structure prediction
High pressure
Boron hydrides
High pressure phases of different tetraboranes