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Title: The first-principles study of Al{sub 12}X (X = Sc-Zn) clusters and their adsorption of H, O and N

Abstract

Started from the four types 13-atom high-symmetric (I{sub h}, O{sub h}, D{sub 5h}, D{sub 3h}) close-packed structures and by replacing a 3d transition metal atom in the nonequivalent position, the geometrical and electronic properties of the doped Al{sub 12}X (X = Sc-Zn) clusters are systematically studied by using the density-functional theory. Close-packed (icosahedral-like) structures are found to be favorable for the ground state geometries and the degenerate isomers of Al{sub 12}X (X = Sc, Ti, V, Ni, Cu) clusters. The magnetic moments of the doped Al{sub 12}X (X = Cr, Mn and Fe) are substantially increased as compared with that of the pure Al{sub 13}, which are mainly derived from the strong spin splitting of the d electrons of the doped atoms. For the absorption of H, O and N on the close-packed Al{sub 12}X clusters, it is found that H atom tend to occupy the top or bridge site instead of the hollow site, but the adsorption sites of O and N atom are more complex. O and N are always adsorbed around the doped atom of the doped cluster with the doped atom on the surface and the adsorption energies of O and N on the doped clustersmore » are all enhanced as compared with that on pure Al{sub 13}, but it is quite different for the adsorption of H, which implies that the influences of the d electrons of the doped atoms on O and N are stronger than that on H. All doped clusters exhibit the same selective sequence of adsorption: O > N > H.« less

Authors:
; ; ; ; ;  [1]
  1. College of Physics Science and Technology. Xinjiang University, Urumqi 830046 (China)
Publication Date:
OSTI Identifier:
22611466
Resource Type:
Journal Article
Journal Name:
AIP Advances
Additional Journal Information:
Journal Volume: 6; Journal Issue: 7; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 2158-3226
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ABSORPTION; ADSORPTION; ALUMINIUM COMPOUNDS; COMPARATIVE EVALUATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; DOPED MATERIALS; GROUND STATES; ISOMERS; MAGNETIC MOMENTS; SURFACES; SYMMETRY; TRANSITION ELEMENTS

Citation Formats

Zhang, Jingjing, Sun, Jun, Liu, Yanqi, Li, Jiao, Liang, Xiaogang, and Duan, Haiming. The first-principles study of Al{sub 12}X (X = Sc-Zn) clusters and their adsorption of H, O and N. United States: N. p., 2016. Web. doi:10.1063/1.4959578.
Zhang, Jingjing, Sun, Jun, Liu, Yanqi, Li, Jiao, Liang, Xiaogang, & Duan, Haiming. The first-principles study of Al{sub 12}X (X = Sc-Zn) clusters and their adsorption of H, O and N. United States. doi:10.1063/1.4959578.
Zhang, Jingjing, Sun, Jun, Liu, Yanqi, Li, Jiao, Liang, Xiaogang, and Duan, Haiming. Fri . "The first-principles study of Al{sub 12}X (X = Sc-Zn) clusters and their adsorption of H, O and N". United States. doi:10.1063/1.4959578.
@article{osti_22611466,
title = {The first-principles study of Al{sub 12}X (X = Sc-Zn) clusters and their adsorption of H, O and N},
author = {Zhang, Jingjing and Sun, Jun and Liu, Yanqi and Li, Jiao and Liang, Xiaogang and Duan, Haiming},
abstractNote = {Started from the four types 13-atom high-symmetric (I{sub h}, O{sub h}, D{sub 5h}, D{sub 3h}) close-packed structures and by replacing a 3d transition metal atom in the nonequivalent position, the geometrical and electronic properties of the doped Al{sub 12}X (X = Sc-Zn) clusters are systematically studied by using the density-functional theory. Close-packed (icosahedral-like) structures are found to be favorable for the ground state geometries and the degenerate isomers of Al{sub 12}X (X = Sc, Ti, V, Ni, Cu) clusters. The magnetic moments of the doped Al{sub 12}X (X = Cr, Mn and Fe) are substantially increased as compared with that of the pure Al{sub 13}, which are mainly derived from the strong spin splitting of the d electrons of the doped atoms. For the absorption of H, O and N on the close-packed Al{sub 12}X clusters, it is found that H atom tend to occupy the top or bridge site instead of the hollow site, but the adsorption sites of O and N atom are more complex. O and N are always adsorbed around the doped atom of the doped cluster with the doped atom on the surface and the adsorption energies of O and N on the doped clusters are all enhanced as compared with that on pure Al{sub 13}, but it is quite different for the adsorption of H, which implies that the influences of the d electrons of the doped atoms on O and N are stronger than that on H. All doped clusters exhibit the same selective sequence of adsorption: O > N > H.},
doi = {10.1063/1.4959578},
journal = {AIP Advances},
issn = {2158-3226},
number = 7,
volume = 6,
place = {United States},
year = {2016},
month = {7}
}