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• W2046002445 abstract "Understanding water interaction with diamond surfaces is fundamental for applications in tribology, device technology, and microelectronics operating in biological environments. In this paper, we provide a full microscopic description of the interaction of water with diamond (001) surfaces. We performed ab initio calculations within the framework of density functional theory including long-range van der Waals interactions. We considered both native and hydrogenated surfaces. We calculated the structure and the energetics for molecular and dissociative adsorption, and in the case of exothermic processes, we determined the energy barriers for dissociation. Our results allow prediction of the formation of water islands on native surfaces that grow along and perpendicularly to dimer rows. Moreover, they highlight the role played by the water coverage in determining the adsorption mode (physisorption or dissociation), suggesting an explanation for experimental results on similar Si(001) surfaces. Finally, we provide an understanding on the mechanism of carbon dangling bond passivation by water which is the key factor in determining the excellent tribological performances of diamond in humid environments as measured in experiments." @default.
• W2046002445 created "2016-06-24" @default.
• W2046002445 creator A5064500027 @default.
• W2046002445 creator A5078141074 @default.
• W2046002445 creator A5081271022 @default.
• W2046002445 date "2010-03-25" @default.
• W2046002445 modified "2023-09-27" @default.
• W2046002445 title "Water Adsorption on Native and Hydrogenated Diamond (001) Surfaces" @default.
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• W2046002445 doi "https://doi.org/10.1021/jp910971e" @default.
• W2046002445 hasPublicationYear "2010" @default.
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