摘要
采用基于密度泛函理论的第一性原理对Ti_(7)Pd_(6)和Ti_(6)Pd_(7)团簇的结构稳定性与化学活性进行系统的研究,结果显示,二元团簇结构主要是由Ti原子先形成稳定的结构,Pd原子再悬挂在其表面形成,整个构型的电子几乎都是从Ti原子向Pd原子转移,转移的电子排布在Pd原子的外层,使其化学活性得到增强.另外,根据最高占据轨道和最低未占据轨道间能量差值分析,Ti_(7)Pd_(6)和Ti_(6)Pd_(7)的化学活性相当.团簇中红外吸收的次强和最强峰主要来源于Ti原子振动的贡献.
In this paper,the structural stability and chemical activity of Ti_(7)Pd_(6) and Ti_(6)Pd_(7)system have been systematic studied by the first-principle based on density functional theory,the results show that the structure of binary clusters mainly by Ti atoms to form stable structure,Pd atom hanging from the surface again,nearly all the whole configuration of electronic transfer from Ti atoms to Pd atom,and the transferred electrons are arranged in the outer layer of the Pd atom,making it more chemically active,which is agree with the analysis of electrostatic potential. In addition,and the chemical activities of Ti_(7)Pd_(6) and Ti_(6)Pd_(7) are equivalent according to the energy difference between the highest occupied orbital and the lowest unoccupied orbital. The secondary and strongest infrared absorption peaks in the clusters are mainly derived from the vibration of Ti atoms.
作者
张颂
黄意
ZHANG Song;HUANG Yi(Kaili University,Kaili,Guizhou,556011,China)
出处
《凯里学院学报》
2022年第3期19-23,共5页
Journal of Kaili University
基金
贵州省教育厅青年科技人才成长项目(黔教合KY字[2017]329)。
关键词
团簇
第一性原理
稳定性
化学活性
Cluster
first principles
stability
chemical activity
