Adsorption and diffusion of an Au atom and dimer on a θ-Al 2O3 (001) surface

B. W. Chang, J. P. Chou, M. F. Luo

研究成果: 雜誌貢獻期刊論文同行評審

9 引文 斯高帕斯(Scopus)

摘要

With density-functional calculations we have investigated adsorption and diffusion of an Au atom and an Au2 dimer on a θ-Al 2O3(001) surface. The surface structure of θ-Al 2O3(001) has an armchair-like configuration containing flat and trench areas and the Aun (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 Au2 dimer bonds to the oxide with adsorption energy 0.78 eV, with one Au coordinated singly to a surface O. Formation of Au2 from Au1 is favored, with a negligible energy barrier. The calculated energy barriers for diffusion indicate that an Au atom diffuses more rapidly than an Au2 dimer but both prefer to diffuse anisotropically, along the flat area of the θ-Al2O 3(001) surface.

原文???core.languages.en_GB???
頁(從 - 到)1122-1128
頁數7
期刊Surface Science
605
發行號11-12
DOIs
出版狀態已出版 - 6月 2011

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