Quasi-Degenerate Isomers and Bonding Nature of Ga12C

被引：0
|
作者：
Wang, Shuo [1 ]
Wang, Lian [1 ]
Chen, Hongshan [1 ]
机构：
[1] Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Peoples R China
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 98卷 / 08期
基金：
中国国家自然科学基金;
关键词：
Ga12C cluster; low energy isomers; electronic structures; bonding natures; SIMPLE METAL-CLUSTERS; ELECTRONIC-PROPERTIES; CORRELATION-ENERGY; ALUMINUM CLUSTERS; SHELL STRUCTURE; GALLIUM; APPROXIMATION; STABILITY; PHYSICS; COHP;
D O I：
10.1134/S0036024424700894
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：
Al-13(-) and Al12C are representative of magic clusters and the related species are extensively studied. Ga and Al belong to the same group but their bonding properties are quite different. This paper determines the lowest energy isomers of Ga12C using evolutionary method combined with density functional theories. The results show that there are three structures with nearly degenerate energies and two of them have not been reported for the 13-atom clusters. Their vibration spectra and density of states are presented, which will help to determine the ground state structure experimentally. The electronic structures and bonding natures are analyzed and it help to understand the bonding properties of the gallium systems.
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收藏
页码：1818 / 1827
页数：10
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