Ce_(3)S_n^(+/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 Ce_(3)S_n^(+/0/-) (n=1~12) clusters

作　　者：彭子淳 张有锁 董雪艳 骆静[1,2] 杨桔材[1,2] 董彩霞[1,2] PENG Zichun;ZHANG Yousuo;DONG Xueyan;LUO Jing;YANG Jucai;DONG Caixia(School of Resources and Environmental Engineering,Inner Mongolia University of Technology,Hohhot 010051,China;Key Laboratory of Theoretical and Computational Chemistry Simulation of Inner Mongolia Autonomous Region,Inner Mongolia University of Technology,Hohhot 010051,China;China Communications(Suzhou)Urban Development and Construction Co.,Ltd.,Suzhou,Jiangsu 215100,China;School of Chemical Engineering,Inner Mongolia University of Technology,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学资源与环境工程学院,呼和浩特010051 [2]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 [3]中交(苏州)城市开发建设有限公司,江苏苏州215100 [4]内蒙古工业大学化工学院,呼和浩特010051

出　　处：《内蒙古工业大学学报（自然科学版）》2024年第6期519-525,共7页Journal of Inner Mongolia University of Technology：Natural Science Edition

基　　金：内蒙古自治区自然科学基金项目(2022MS02001,2023QN02023);内蒙古自治区直属高校基本科研项目(JY20220025);内蒙古工业大学科学研究项目(BS2021045)。

摘　　要：采用全局搜索技术结合TPSSh密度泛函方法对Ce_(3)S_n^(+/0/-)团簇的基态结构、稳定性和电子性质进行研究。结果表明,Ce_(3)S_n^(+/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Ce_(3)S_(4)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(E_(b))、二阶能量差分(△^(2)E)和HOMO-LUMO(E_(gap))能隙。结果表明,Ce_(3)S_(4)^(+)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。The ground state structure,stability and electronic properties of Ce_(3)S_n^(+/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 Ce_(3)S_n^(+/0/-)clusters is:when n=5~12,their ground state structures are all composed of a double triangular pyramid configuration Ce_(3)S_(4) 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 (E_b),second-order energy difference (△^(2)E) and HOMO-LUMO(E_(gap)) energy gap of the clusters were calculated.The results show that Ce_(3)S_(4)^(+)cluster have good thermodynamic and chemical stability,and can be used as the most suitable structural unit of new multifunctional nanomaterials.

关 键 词：Ce_(3)S_(n)^(+/0/-)团簇 基态结构 光电子能谱 

分 类 号：O641.121[理学—物理化学]