Shi Hongxiao, Kuang Xiaoyu, Lu Cheng
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China.
School of Mathematics and Physics, China University of Geosciences (Wuhan), Wuhan, 430074, China.
Sci Rep. 2020 Feb 3;10(1):1642. doi: 10.1038/s41598-020-57769-2.
It will get entirely unusual derivatives with gratifying chemical bonding schemes for boron clusters by doping with lithium, the lightest alkalis. The geometric structures and electronic properties of the LiB (n = 10-20) clusters have been studied through Crystal structure AnaLYsis by Particle Swarm Optimization (CALYPSO) structural search approach along with the density functional theory (DFT) calculations. The low-lying candidates of LiB (n = 10-20) are reoptimized at the B3LYP functional in conjunction with 6-311 + G(d) basis set. Three forms of geometric configurations are identified for the ground-state structures of LiB clusters: half-sandwich-type, quasi-planar and drum-type structures. The photoelectron spectra (PES) of the LiB clusters have been calculated through time-dependent density functional theory (TD-DFT). A promising LiB with tetrahedral-typed B ligand half-surround cluster and robust stability is uncovered. The molecular orbital and adaptive natural density partitioning (AdNDP) analysis show that B-B bonds in the B moiety combined with the interaction between the B shell and Li atom stabilize the C LiB cluster. Our results advance the fundamental understanding about the alkali metal doped boron clusters.
通过掺杂最轻的碱金属锂，硼团簇将获得具有令人满意化学键合方案的完全不同寻常的衍生物。利用粒子群优化晶体结构分析（CALYPSO）结构搜索方法结合密度泛函理论（DFT）计算，研究了LiB（n = 10 - 20）团簇的几何结构和电子性质。LiB（n = 10 - 20）的低能候选结构在B3LYP泛函结合6 - 311 + G(d)基组下进行重新优化。LiB团簇的基态结构确定了三种几何构型形式：半夹心型、准平面型和鼓型结构。通过含时密度泛函理论（TD - DFT）计算了LiB团簇的光电子能谱（PES）。发现了一种具有四面体型B配体半包围团簇且稳定性强的有前景的LiB。分子轨道和自适应自然密度划分（AdNDP）分析表明，B部分中的B - B键与B壳层和Li原子之间的相互作用使LiB团簇稳定。我们的结果推进了对碱金属掺杂硼团簇的基本认识。
