Geometrical Structures and Electronic Properties of Ga6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) Clusters

被引：0

作者：

Hu, Yanfei ^{[1
,2
]}

Ji, Guangfu ^{[1
]}

Yao, Yachuan ^{[2
]}

Yuan, Jiaonan ^{[3
]}

Xu, Weisen ^{[1
]}

机构：

[1] China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys Res, Mianyang 621999, Peoples R China

[2] Sichuan Univ Sci & Engn, Sch Phys & Elect Engn, Zigong 643000, Peoples R China

[3] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China

来源：

MATERIALS | 2018年 / 11卷 / 04期

基金：

中国国家自然科学基金; 中国博士后科学基金;

关键词：

density functional theory; CALYPSO; Multiwfn; GALLIUM; STABILITY; INSIGHTS; ALUMINUM; STATES; IN-2;

D O I：

10.3390/ma11040552

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on the unbiased CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) structure searching method in combination with density functional theory (DFT), the geometrical structures and electronic properties are investigated theoretically for Ga-6 and Ga5X (X = B, C, N, O, F, Al, Si, P, S, Cl) clusters. The PBE0 exchange-correlation functional and the 6-311G(d) basis set is carried out to determine global minima on potential energy surfaces. The relative stabilities of the clusters are examined by the binding energies and substitution reaction. Following the predictions of the Jellium model, the Ga5B cluster with the 18 valence electrons is the most stable structure. At last, with the obtained lowest energy structures, some physical properties such as electrons transfer, molecular orbitals, and total and partial densities of states are discussed, respectively.

引用

页数：11

共 37 条

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