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First-principles study of oxygenated diamond (0 0 1) surfaces with and without hydrogen

โœ Scribed by Hongxin Yang; Lifang Xu; Changzhi Gu; S.B. Zhang


Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
987 KB
Volume
253
Category
Article
ISSN
0169-4332

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Ab initio density functional theory (DFT) was employed to study reconstructions of diamond (1 0 0) surfaces in the presence of hydrogen, oxygen and hydroxyl. Clean and (2 ร‚ 1):1H surfaces are taken as reference. The properties of oxidization diamond surfaces with several adsorption structures, namel