异双核阴离子NaMgCl_(4)^(-)的超卤素性质  

Superhalogen Properties of Hetero-binuclear Anions NaMgCl

作　　者：杨辉[1] 裴彬彬 YANG Hui;PEI Bin-bin(Institute of Carbon Materials Science,Shanxi Datong University,Datong Shanxi,037009)

机构地区：[1]山西大同大学炭材料研究所,山西大同037009

出　　处：《山西大同大学学报（自然科学版）》2021年第2期1-4,共4页Journal of Shanxi Datong University(Natural Science Edition)

基　　金：山西大同大学2019年博士科研启动费资助项目[2019-B-11],山西省高等学校科技创新项目[201802097,2019L0745],大同市科技计划项目[2019166]。

摘　　要：利用MP2/6-311+G(3df)理论方法得到了稳定的异双核超卤素阴离子NaMgCl_(4)^(-)。NaMgCl_(4)^(-)阴离子的2个中心原子可以通过3个或2个氯原子连接。NaMgCl_(4)^(-)具有很大的垂直电子脱附能(VDE,6.573 eV和6.081 eV),所以可以判定为超卤素阴离子。研究发现配体原子及额外电子分布影响所研究的超卤素阴离子的VDE值。研究成果不仅有助于增进对多核超卤素的理解,而且可以激励更多科研工作者投入到超原子的研究领域中。Hetero-binuclear superhalogen anions, namely NaMgCl_(4)^(-), have been theoretically characterized at the MP2/6-311+G(3 df) level. It is found that two central atoms can be linked by three or two chlorine ligands. The large vertical electron detachment energies(VDEs, 6.573 eV and 6.081 eV) verify the superhalogen identity of these anions. It is found that the ligand and the extra electron distribution have effects on the VDEs of such superhalogen anion. We hope that the results of this study not only provide further understanding of multi-nuclear superhalogens but also stimulate more efforts in the research area of intriguing superatoms.

关 键 词：超卤素阴离子 异双核 垂直电子脱附能 理论研究 

分 类 号：O641[理学—物理化学]