钒掺杂硅团簇VSi_(n)^(0/-)(n=6-16)的结构与稳定性研究  

Study on structures and stabilities of vanadium-doped silicon clusters VSi_(n)^(0/-)(n=6-16)

作　　者：董彩霞 DONG Cai-xia(College of Mining and Technology,Inner Mongolia University of Technology,Hohhot 010080,China;Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation,Hohhot 010051,China)

机构地区：[1]内蒙古工业大学矿业学院,呼和浩特010080 [2]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

出　　处：《内蒙古工业大学学报（自然科学版）》2021年第3期205-210,共6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(2020LH02003);内蒙古工业大学科学研究项目(X201717);内蒙古工业大学科学研究项目(BS2020023)。

摘　　要：利用密度泛函理论(DFT)研究了VSi_(n)^(0/-)(n=6-16)结构的生长模式和稳定性.结果表明,VSi_(n)中性团簇和其相应阴离子的结构基本相似,除了n=9,13,16之外.它们的生长模式都是从吸附结构(n=7-11)向笼形结构(n=12-16)发展.VSi_(12)^(0/-)六棱柱结构是体系的最小笼形结构,而且具有优良的热力学稳定性和化学稳定性,这为今后新型多功能纳米材料理想结构单元的研究提供有力的理论指导.The growth patterns and stabilities of VSi_(n)^(0/-)(n=6-16) clusters were studied with the density functional theory(DFT).The results showed that the structures of neutral clusters VSin and their corresponding anions were basically similar,except for n=9,13,16.Their growth patterns varied from attached structures(n=7-11)to encapsulated structures(n=12-16).The hexagonal prism structure of VSi_(12)^(0/-) was the smallest cage structure of the system,and had excellent thermodynamic and chemical stabilities,which provides a strong theoretical guidance for the future research on using them as the building blocks for novel multi-functional nanomaterials.

关 键 词：基态结构 生长模式 稳定性 

分 类 号：TU528[建筑科学—建筑技术科学]