α-硼及其兄弟a ~*-硼的结构、稳定性、力学和电子性质
Structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron
摘要：
用第一性原理计算研究了α-硼及其兄弟α *-硼的结构、稳定性、力学和电子性质。α-硼和α *-硼分别由“3S-6D-3S”和“2S-6D-4S”两种不同连接构型的等价二十面体B12团簇组成。总能量计算表明，在零压力下，α *-硼比α-硼稳定性差，但比β-硼和γ-硼更有利。α-硼和α *-硼都被证实是动态和机械稳定的。α-硼和α *-硼的力学和电子性质表明它们是硼元素潜在的超硬半导体相。
英文摘要：
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-boron consist of equivalent icosahedra B12 clusters in different connecting configurations of "3S-6D-3S" and "2S-6D-4S", respectively. The total energy calculations show that a*-boron is less stable than a-boron but more favorable than beta-boron and Gamma-boron at zero pressure. Both a-boron and a*-boron are confirmed dynamically and mechanically stable. The mechanical and electronic properties of a-boron and a*-boron indicate that they are potential superhard semiconducting phases of element boron.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
