Ce3Sn+/0/-(n=1～12)团簇的结构、稳定性及电子性质研究

Structure,stability and electronic properties of Ce3Sn+/0/-(n=1～12)clusters

彭子淳 ¹张有锁 ²董雪艳 ³骆静 ¹杨桔材 ¹董彩霞¹

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作者信息

1. 内蒙古工业大学资源与环境工程学院,呼和浩特 010051;内蒙古工业大学内蒙古自治区理论与计算化学模拟重点实验室,呼和浩特 010051
2. 中交(苏州)城市开发建设有限公司,江苏苏州 215100
3. 内蒙古工业大学化工学院,呼和浩特 010051
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摘要

采用全局搜索技术结合TPSSh密度泛函方法对Ce3Sn+/0/-团簇的基态结构、稳定性和电子性质进行研究.结果表明,Ce3Sn+/0/团簇基态结构的生长模式均为:当n=5～12时,其基态结构均为以S原子为共顶点的双三棱锥构型Ce3S4为基元并在其上吸附1～8个S原子构成.其基态结构的基础上模拟了阴离子团簇的光电子能谱(PES),计算了团簇的电子亲和能(EA)、电离势(IP)、平均键能(Eb)、二阶能量差分(∆2E)和HOMO-LUMO(Egap)能隙.结果表明,Ce3S4+团簇具有良好的热力学和化学稳定性,可作为新型多功能纳米材料最合适的结构单元.

Abstract

The ground state structure,stability and electronic properties of Ce3Sn+/0/-clusters were studied by using global search technique and the TPSSh density functional method.The results show that the growth mode of the ground state structures of Ce3Sn+/0/-clusters is:when n=5～12,their ground state structures are all composed of a double triangular pyramid configuration Ce3S4 with S atom as co-vertice and 1～8 S atoms adsorbed on it,respectively.Based on the determination of the ground state structure,the photoelectron spectroscopy(PES)of anionic clusters was simulated,and the electron affinity energy(EA),ionization potential(IP),average bond energy(Eb),second-order energy difference(∆2E)and HOMO-LUMO(Egap)energy gap of the clusters were calculated.The results show that Ce3S4+cluster have good thermodynamic and chemical stability,and can be used as the most suitable structural unit of new multifunctional nanomaterials.

关键词

Ce3Sn+/0/-团簇/基态结构/光电子能谱

Key words

Ce3Sn+/0/-clusters/ground state configuration/photoelectron spectroscopy

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出版年

2024

内蒙古工业大学学报(自然科学版)

内蒙古工业大学

内蒙古工业大学学报(自然科学版)

影响因子：0.176

ISSN：1001-5167

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