DFT Studies on the Stoichiometric Thorium Oxide Clusters (ThO2)n(n = 1～5): Electronic and Structural Properties

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摘要

Density functional theory (DFT) calculations are performed to investigate the electronic and structural properties of the stoichiometric thorium oxide clusters (ThO2)n/0 (n = 1～5). Generalized Koopmans’ theorem is applied to predict the vertical detachment energies (VDEs) which are used to simulate the anionic photoelectron spectra (PES). Molecular orbital analyses are performed as well to analyze the chemical bonding in these thorium oxide clusters. The results show that the ground states of (ThO2)n0 (n = 1～5) clusters prefer the low-spin structures. With increasing of the cluster size (n), the structure parameters of (ThO2)n/0 (n = 1～5) gradually evolve toward bulk thorium oxide species. It shows that both the coordination number and the average bond length increase gradually in (ThO2)n/0 (n = 1～5) to approach that of ThO2 bulk. What’s more, the vibration frequencies of Th=O double bonds are found to be decreasing along with the increased cluster size.

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	夏婵娟
	汪玲妃
	黄昕
	王彬

关键词 ： density functional theory, thorium oxide, electronic structure, simulated photoelectron spectroscopy, molecular orbital

Abstract：

Key words： density functional theory thorium oxide electronic structure simulated photoelectron spectroscopy molecular orbital

收稿日期: 2018-10-17 出版日期: 2019-07-12

基金资助:

This project was supported by Hunan Police Academy Research Innovation Team- Key Technologies of Road Traffic Safety Law Enforcement and the Key Laboratory of Impression Evidence Examination and Identification Technology, Ministry of Public Security, People’s Republic of China.

通讯作者: 夏婵娟 E-mail: 471398601@qq.com and wangbin_100@fzu.edu.cn

引用本文:

夏婵娟;汪玲妃;黄昕;王彬. DFT Studies on the Stoichiometric Thorium Oxide Clusters (ThO2)n(n = 1～5): Electronic and Structural Properties[J]. 结构化学, 2019, 38(7): 1053-1068.
XIA Chan-Juan;WANG Ling-Fei;HUANG Xin;WANG Bin. DFT Studies on the Stoichiometric Thorium Oxide Clusters (ThO2)n(n = 1～5): Electronic and Structural Properties. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2019, 38(7): 1053-1068.

链接本文:

http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2019/V38/I7/1053

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