Enhanced Zintl anions by carbon doping in Al-Na clusters and new magic structure Al6Na4C

doi:10.1002/qua.25871

CORC > 兰州理工大学 > 兰州理工大学 > 理学院

	Enhanced Zintl anions by carbon doping in Al-Na clusters and new magic structure Al6Na4C
	Tang, Jianling 1; Zhang, Cairong 2; Du, Ning 1; Zhao, Yanyan 1; Chen, Hongshan 1
刊名	INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
	2019-05-05
卷号	119 期号:9
关键词	Al6NamC clusters electronic structures jellium model magic structure Zintl anion
ISSN号	0020-7608
DOI	10.1002/qua.25871
英文摘要	This article investigated the low-energy structures of Al6NamC (m = 2, 4, 6, 8) clusters and their electronic structures by using genetic algorithm combined with density functional theory and configuration interaction methods. The computations show that the C atoms prefer sitting at the center, whereas the Na atoms tend to locate at the outside of the clusters. The valence molecular orbitals (MOs) agree well with the prediction of the jellium model. The stronger attraction of the central carbon to the valence electrons will depress the potential energies locally, which makes the 2S level go obviously lower and the 2P and 1D orbitals form a sub-band. The 26 valence electrons in Al6Na4C form closed 1S(2)1P(6)2S(2)1D(10)2P(6) shells and correspond to a new magic structure. The MOs and electron localization function show that the sodium cores are exposed at the outside of the valence electrons and form naked cations. The contraction of the valence electrons because of the carbon doping enhances the charges on the Al6C moieties, and the Na+ cores on the peripheries are ionically bonded to the Zintl anions (Al6C)(q-). The Al6Na4C has a tetrahedral structure with symmetry T-d, and it may be used as building blocks to synthesize Zintl solid.
资助项目	National Natural Science Foundation of China[11164024] ; National Natural Science Foundation of China[11664034]
WOS研究方向	Chemistry ; Mathematics ; Physics
语种	英语
出版者	WILEY
WOS记录号	WOS:000461377600005
状态	已发表
内容类型	期刊论文
源URL	[http://119.78.100.223/handle/2XXMBERH/31871]
专题	理学院
通讯作者	Chen, Hongshan
作者单位	1.Northwest Normal Univ, Coll Phys & Elect Engn, 967 East Anning Rd, Lanzhou 730070, Gansu, Peoples R China 2.Lanzhou Univ Technol, Dept Appl Phys, Lanzhou, Gansu, Peoples R China
推荐引用方式 GB/T 7714	Tang, Jianling,Zhang, Cairong,Du, Ning,et al. Enhanced Zintl anions by carbon doping in Al-Na clusters and new magic structure Al6Na4C[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2019,119(9).
APA	Tang, Jianling,Zhang, Cairong,Du, Ning,Zhao, Yanyan,&Chen, Hongshan.(2019).Enhanced Zintl anions by carbon doping in Al-Na clusters and new magic structure Al6Na4C.INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,119(9).
MLA	Tang, Jianling,et al."Enhanced Zintl anions by carbon doping in Al-Na clusters and new magic structure Al6Na4C".INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 119.9(2019).