CHEMISORPTIONS OF ATOMIC OXYGEN AND ITS REPLACEMENT BY HYDROGEN ON THE DIAMOND (100) SURFACE STUDIED BY FIRST PRINCIPLES

Z. G. Wang, X. T. Zu (), J. L. Nie and H. Y. Xiao
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Z. G. Wang: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
X. T. Zu: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China;
J. L. Nie: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
H. Y. Xiao: Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China

Surface Review and Letters (SRL), 2006, vol. 13, issue 01, 45-49

Abstract: The initial oxidation process of a clean diamond (100) surface was studied by first-principles calculations. TheO-bridge withC–O–Cbond chemisorption,O-on-dimer chemisorption with epoxy structure, andO-on-top chemisorption withC=Obond structure are found to be stable on the diamond (100) surfaces. The epoxy structure is more stable than theO-bridge structure. The calculation also shows that the oxygen atom can be replaced by hydrogen in the oxidized diamond (100) surface.

Keywords: First principles calculation; diamond (100) surface; oxidation; replacement (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0218625X06007809

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