Perfect Spherical Tetrahedral Metallo-Borospherene Ta₄B₁₈ as a Superatom Following the 18-Electron Rule.

ABSTRACT: Cage-like metallo-borospherenes exhibit unique structures and bonding. Inspired by the newly reported smallest spherical trihedral metallo-borospherene D _3h Ta₃B₁₂ ^- (1), which contains two equivalent B₃ triangles interconnected by three B₂ units on the cage surface, we present herein a first-principles theory prediction of the perfect spherical tetrahedral metallo-borospherene T _d Ta₄B₁₈ (2), which possesses four equivalent B₃ triangles interconnected by six B atoms, with four equivalent nonacoordinate Ta centers in four η⁹-B₉ rings as integrated parts of the cage surface. As the well-defined global minimum of the neutral, Ta₄

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC8153900 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature