A New High-Pressure Polar Phase of Crystalline Bromoform: A First-Principles Study

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• 作者：Gang Bao ; Defang Duan ; Dawei Zhou ; Xilian Jin ; Bingbing Liu ; Tian Cui
• 刊名：Journal of Physical Chemistry B
• 出版年：2010
• 出版时间：November 11, 2010
• 年：2010
• 卷：114
• 期：44
• 页码：13933-13939
• 全文大小：419K
• 年卷期：v.114,no.44(November 11, 2010)
• ISSN：1520-5207

文摘

The high-pressure phases of bromoform at zero temperature have been investigated by first-principles pseudopotential plane-wave calculations based on the density functional theory. A new high-pressure polar phase, ε, with space group CC has been found after a series of simulated annealing and geometry optimizations. Our calculated enthalpies showed that the transition from β phase to γ phase occurs at 1 GPa, then the γ phase transforms to the ε phase at 90 GPa. In addition, the Br···Br and C−H···Br interactions are the key factors for the polar aggregation in the ε phase. Further calculations show that the insulate−metal transition in ε phase due to band overlap happens at 130 GPa.