标题:Theoretical study of 'Mixed' ligands superhalogens: Cl-M-NO3 (M = Li, Na, K)
作者:Zhao, Xinghua; Liu, Weihui; Wang, Jiesheng; Li, Chun; Yuan, Guang
作者机构:[Zhao, Xinghua; Wang, Jiesheng; Li, Chun; Yuan, Guang] Ocean Univ China, Sch Informat Sci & Engn, Dept Phys, Qingdao 266100, Peoples R China.; [Zhao 更多
通讯作者:Yuan, G
通讯作者地址:[Yuan, G]Ocean Univ China, Sch Informat Sci & Engn, Dept Phys, Qingdao 266100, Peoples R China.
来源:CHEMICAL PHYSICS LETTERS
出版年:2016
卷:658
页码:197-202
DOI:10.1016/j.cplett.2016.06.001
摘要:MCl2-, M(NO3)(2)(-), and (Cl-M-NO3)(-) (M = Li, Na, K) species are systematically investigated using the density functional theory. In all the cases studied, the vertical detachment energies (VDEs) exceed the electron affinity of chlorine atom, leading to the conclusion that MCl2-, M(NO3)(2)(-) and (Cl-M-NO3)(-) are superhalogens. The VDEs of (Cl-M-NO3)(-) are between that of MCl2- and M(NO3)(2)(-), showing that replacing one ligand with a larger electronegative ligand leads to the higher VDE. Superhalogens with suitable VDEs can be built by using different ligands. (C) 2016 Elsevier B.V. All rights reserved.
收录类别:SCIE
资源类型:期刊论文
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