期刊名称：IOP Conference Series: Earth and Environmental Science
印刷版ISSN：1755-1307
电子版ISSN：1755-1315
出版年度：2019
卷号：267
期号：4
页码：1-6
DOI：10.1088/1755-1315/267/4/042147
出版社：IOP Publishing
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.
