Hydrogen, oxygen and nitrogen adsorption on Rhn−1X (n = 2–5, X = 3d, 4d atoms) clusters: A DFT study
作者： Yanqi Liu , Jingjing Zhang , Jiao Li , Xiaogang Liang , Haiming Duan
DOI: 10.1016/J.COMPTC.2016.04.008
关键词: Hydrogen 、 Doping 、 Density functional theory 、 Crystallography 、 Magnetic moment 、 Oxygen 、 Atomic physics 、 Ground state 、 Electron 、 Chemistry 、 Adsorption
摘要: Abstract The ground state geometries and electronic properties of Rhn−1X (n = 2–5; X = 3d, 4d atoms) Rhn−1X–Y (Y = H, O N) clusters are systematically investigated by using density functional theory calculations. As compared to that pure Rhn clusters, the lowest-energy have different degree distortion, which especially obvious in n = 5. magnetic moments mixed with doping Mn Fe obviously enhanced, mainly derived from strong spin splitting d electrons on doped atoms. By analyzing adsorption H, N H atom is found adsorb top or bridge site rather than hollow site, but sites much more complex. energies all larger H. generally stronger N, a few cases opposite true, can be attributed significant difference interaction between s–p O, clusters. early 3d transition metal atoms significantly late
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