Dimerization of boron triiodide at high pressure

  1. Get@NRC: Dimerization of boron triiodide at high pressure (Opens in a new window)
DOIResolve DOI: http://doi.org/10.1103/PhysRevB.83.214105
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Journal titlePhysical Review B - Condensed Matter and Materials Physics
Article number214105
AbstractHigh-pressure phase transition of boron triiodide (BI3) is investigated using first-principles methods, with the crystal structure of the high-pressure phase predicted. The structure is consistent with the information on this phase available from experiments. Significantly, the BI3 molecules are predicted to form B2I6 dimers that are structurally analogous to the D2h diborane molecules. Dimerization of BI3 molecules yields a notable volume drop that triggers a first-order phase transition. Using the predicted structure, the calculated equation of state, phase transition pressure, and the metallization transition pressure are in an excellent agreement with the experimental measurements. Dimerization in crystalline BI3 provides insight for the understanding of covalently bound boron halide dimers, which were previously unknown. © 2011 American Physical Society.
Publication date
AffiliationNational Research Council Canada (NRC-CNRC); NRC Steacie Institute for Molecular Sciences (SIMS-ISSM)
Peer reviewedYes
NPARC number21271451
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Record identifier5cff42f7-e3a3-429c-8f4e-d135219bd7f1
Record created2014-03-24
Record modified2016-05-09
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