Adsorption and diffusion of an Au atom and dimer on a theta-Al(2)O(3) (001) surface

Please use this identifier to cite or link to this item: http://ir.lib.ncu.edu.tw/handle/987654321/52866

Title:	Adsorption and diffusion of an Au atom and dimer on a theta-Al(2)O(3) (001) surface
Authors:	Chang,BW;Chou,JP;Luo,MF
Contributors:	物理學系
Keywords:	TOTAL-ENERGY CALCULATIONS;SUPPORTED GOLD CATALYSTS;WAVE BASIS-SET;PHOTOELECTRON-SPECTROSCOPY;THIN-FILM;OXIDATION;METHANOL;NANOCLUSTERS;TIO2(110);HYDROGEN
Date:	2011
Issue Date:	2012-06-11 10:47:42 (UTC+8)
Publisher:	國立中央大學
Abstract:	With density-functional calculations we have investigated adsorption and diffusion of an Au atom and an Au(2) dimer on a theta-Al(2)O(3)(001) surface. The surface structure of theta-Al(2)O(3)(001) has an armchair-like configuration containing flat and trench areas and the Au(n) (n = 1 or 2) cluster prefers to adsorb on the flat area. A single Au atom adsorbs on an O-Al bridge site with adsorption energy 0.35 eV, whereas an Au(2) dimer bonds to the oxide with adsorption energy 0.78 eV, with one Au coordinated singly to a surface O. Formation of Au(2) from Au(1) is favored, with a negligible energy barrier. The calculated energy barriers for diffusion indicate that an Au atom diffuses more rapidly than an Au(2) dimer but both prefer to diffuse anisotropically, along the flat area of the theta-Al(2)O(3)(001) surface. (C) 2011 Elsevier B.V. All rights reserved.
Relation:	SURFACE SCIENCE
Appears in Collections:	[Department of Physics] journal & Dissertation

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