Theoretical investigation on structural evolution, energetic stability trend and electronic properties of Au𝑛Cd(𝑛=1-12)

Journal of Chemical Sciences

Jian Sui1 2²  Xinqiang Wang1²  Panlong An¹ 

[1] School of Science, North University of China, Taiyuan, Shanxi 030051, People’s Republic of China$$;College of Physics, Chongqing University, Chongqing 400044, People’s Republic of China$$

关键词: Au𝑛Cd cluster;    stability pattern;    electronic property;    population analysis;    ionic-like characteristic;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

We systematically studied the geometrical structures, relative stabilities, electronic properties and chemical hardness of Au𝑛Cd (𝑛=1-12) clusters based on the framework of the density functional theory using relativistic all-electron methods. Low-lying energy structures include two-dimensional and three-dimensional geometries. Especially, all the lowest-energy structures of Au𝑛Cd (𝑛=1−12) clusters are inclined to be planar geometries with slight distortion, in which the dopant Cd atom has higher coordination at 𝑛=2-6, but lower coordination at 𝑛=7-12. The fragmentation energies, second-order difference of energies, the highest occupied-lowest unoccupied molecular orbital gaps and chemical hardness of Au𝑛Cd and Au𝑛+1 exhibit a pronounced even-odd alternations phenomenon in the reverse order This result indicates that the geometrical, electronic and chemical stabilities of Au𝑛Cd with even number of valence electrons are higher than those of the neighbouring Au𝑛Cd with odd number of valence electrons and corresponding Au𝑛+1 with odd number of valence electrons. Additionally, 4𝑑 valence electrons orbital of impurity Cd atom in AunCd hardly joins in the orbital interactions compared with 5𝑑 valence electrons of corresponding Au atom in Au𝑛+1. Au-Cd bonds of AunCd clusters are weaker and have more obviously ionic-like characteristics than the corresponding Au-Au bonds of Au𝑛+1.

【 授权许可】

Unknown