2013/02/26 by Chaoyu He, Jianxin Zhong, He, Chaoyu +1
Materials Science · Medicine · Physics and Astronomy · #Boron Compounds in Chemistry #Boron and Carbon Nanomaterials Research #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Superconductivity in MgB2 and Alloys #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1302.6417
5 pages, 4 figures and one table
arxiv created 2013/02/26 · openalex publication_date 2013/02/26 · arxiv updated 2013/02/27 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.