The study of NinH(n=1-6) clusters by density functional theory. Issue 4 (May 2019)

• Record Type: Journal Article
• Authors: Zhang, Xiaozhen; Wen, Junqing; Bai, Liang
• Is Part Of: IOP conference series. Volume 267:Issue 4(2019)
• Publication Date: 2019-05
• Subjects: Earth sciences -- Periodicals; Environmental sciences -- Congresses; Environmental sciences -- Periodicals; 550.5
• DOI: 10.1088/1755-1315/267/4/042147
• Languages: English
• ISSNs: 1755-1307

Abstract

Abstract: In this paper, the geometric structures and local relative stability of Ni n H( 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 Ni n clusters does not significantly change the basic structures of Ni n, and the most stable structures can be received by adsorbing an H atom on the side of pure Ni n clusters. The binding energy of each atom of Ni n and Ni n H show same variation trend, the values of Ni n H are larger than that of Ni n . 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 Ni6 H, which illustrate that the corresponding cluster has high stability and low chemical activity.