title: Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput screening.
abstract: The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B30-40 were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of Bn clusters with n = 30-51 and found a stable planar cluster of B49 with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distribution of the 2c-2e and 3c-2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.
authors.affiliation: Department of Physics, South China University of Technology, Guangzhou 510640, People's Republic of China.
authors.forename: Shao-Gang
authors.initials: SG
authors.lastname: Xu
authors.affiliation: Department of Physics, South China University of Technology, Guangzhou 510640, People's Republic of China.
authors.forename: Yu-Jun
authors.initials: YJ
authors.lastname: Zhao
authors.affiliation: Department of Physics, South China University of Technology, Guangzhou 510640, People's Republic of China.
authors.forename: Ji-Hai
authors.initials: JH
authors.lastname: Liao
authors.affiliation: Department of Physics, South China University of Technology, Guangzhou 510640, People's Republic of China.
authors.forename: Xiao-Bao
authors.initials: XB
authors.lastname: Yang