The study of Ni n H(n=1-6) clusters by density functional theory

2019 3rd International Workshop on Renewable Energy and Development

能源学;生态环境科学

Zhang, Xiaozhen^1 ; Wen, Junqing^1 ; Bai, Liang^1

School of Science, Xi'An Shi You University, Xi'an, Shaanxi

710065, China^1

关键词: Adsorption energies;    Chemical activities;    Fragmentation energy;    Generalized gradient approximations;    Geometric structure;    Oscillation behavior;    Relative stabilities;    Stable structures;   

Others  :  https://iopscience.iop.org/article/10.1088/1755-1315/267/4/042147/pdf
DOI  :  10.1088/1755-1315/267/4/042147

学科分类：环境科学（综合）

来源: IOP

【 摘 要 】

In this paper, the geometric structures and local relative stability of NinH(n = 1-6) have been systematically calculated using the generalized gradient approximation (GGA) under density functional theory. The studied results indicate that adding an H atom to the Nin clusters does not significantly change the basic structures of Nin, and the most stable structures can be received by adsorbing an H atom on the side of pure Nin clusters. The binding energy of each atom of Nin and NinH show same variation trend, the values of NinH are larger than that of Nin. The fragmentation energy, adsorption energy and HOMO-LUMO gaps don't show obvious oscillation behavior with cluster size evolution, but the values are larger at Ni6H, which illustrate that the corresponding cluster has high stability and low chemical activity.