Dimerization of boron triiodide at high pressure

Yansun Yao; Dennis D. Klug; Roman Marto(n)ák; Serguei Patchkovskii

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Dimerization of boron triiodide at high pressure

机译：三碘化硼在高压下的二聚

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High-pressure phase transition of boron triiodide (BI_3) 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 BI_3 molecules are predicted to form B_2I_6 dimers that are structurally analogous to the D_(2h) diborane molecules. Dimerization of BI_3 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 BI_3 provides insight for the understanding of covalently bound boron halide dimers, which were previously unknown.

机译：使用第一性原理研究了三碘化硼（BI_3）的高压相变，并预测了高压相的晶体结构。结构与从实验中获得的有关此阶段的信息一致。重要的是，BI_3分子预计将形成B_2I_6二聚体，其结构类似于D_（2h）乙硼烷分子。 BI_3分子的二聚化产生明显的体积下降，从而触发一阶相变。使用预测的结构，计算出的状态方程，相变压力和金属化转变压力与实验测量值非常吻合。晶体BI_3中的二聚化为了解共价结合的卤化硼二聚体提供了见识，而这是以前未知的。

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来源
《Physical review》 |2011年第21期|p.214105.1-214105.9|共9页
作者
Yansun Yao; Dennis D. Klug; Roman Marto(n)ák; Serguei Patchkovskii;
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作者单位

Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada;

Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada;

Department of Experimental Physics, Comenius University, Mlynskd dolina F2, 842 48 Bratislava, Slovakia;

Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada;

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crystallographic aspects of phase transformations; pressurerneffectsrn; metal-insulator transitions and other electronic transitions;

机译：相变的晶体学方面;压力影响金属绝缘体过渡和其他电子过渡;

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Dimerization of boron triiodide at high pressure

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