A quasi-plane IrB18− cluster with high stability

文献情報

出版日 2020-02-20

DOI 10.1039/C9CP06330G

インパクトファクター 3.676

著者

Donghe Wei, Mengxue Ren, Jie Bi, George Maroulis

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要旨

The structural evolution of neutral and anionic iridium-doped boron (B) clusters, IrBn0/− with n = 10–20, has been studied by the Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) method and density functional theory (DFT) calculations. The IrB18− cluster with a quasi-plane structure and high stability is uncovered. Molecular orbital (MO) and adaptive natural density partitioning (AdNDP) analyses indicate that the high stability of the IrB18− cluster is attributed to the strong covalent interactions between the 5d orbitals of the Ir atom and the 2p orbitals of the surrounding B atoms. The present results offer new insights and considerably extend our understanding of the structural evolution and electronic properties of other metal-doped B clusters.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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