固体溴化氢的高压分解
Decomposition of solid hydrogen bromide at high pressure
摘要：
用密度泛函理论研究了不同化学计量比的H $_n$ Br（$n$ =1-7）化合物在压力下的稳定性.在高压下发现了五种新的能量稳定的H $_2$ Br、H $_3$ Br、H $_4$ Br、H $_5$ Br和H $_7$ Br的化学计量。结果表明，HBr在64 GPa以下稳定，然后分解为新化合物H $_2$ Br和Br $_2$分子晶体。对于H $_2$ Br和H $_3$ Br化合物，发现它们分别在30 GPa和8 GPa以上变得稳定。此外，我们在100 GPa下意外地发现了H $_5$ Br化合物中的三角形H $_3^+$物种。进一步的电子-声子耦合计算预测，富氢的H $_2$ Br和H $_4$ Br化合物是超导体，在240 GPa下的超导临界温度$T_c$分别为12.1 K和2.4 K。
英文摘要：
The stability of different stoichiometric H$_n$Br ($n$=1-7) compounds under pressure are extensively studied using density functional theory calculations. Five new energetically stable stoichiometries of H$_2$Br, H$_3$Br, H$_4$Br, H$_5$Br, and H$_7$Br were uncovered at high pressure. The results show that HBr is stable below 64 GPa, then decomposes into new compound H$_2$Br and Br$_2$ molecular crystal. For H$_2$Br and H$_3$Br compounds, they were found to become stable above 30 GPa and 8 GPa, respectively. In addition, we accidentally discovered the triangular H$_3^+$ species in H$_5$Br compounds at 100 GPa. Further electron-phonon coupling calculations predicted that hydrogen-rich H$_2$Br and H$_4$Br compounds are superconductors with critical temperature of superconductivity $T_c$ of 12.1 K and 2.4 K at 240 GPa, respectively.
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