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• W2035179618 abstract "We study chemisorbed configurations of C3H6O2 on the extended H:Si(100) surface, through first-principles density-functional calculations in a supercell approach. We demonstrate that oxygen-bonded organic monolayers on this silicon substrate is thermodynamically very stable, and comparing several Si−O−C and Si−C linked configurations, we find that the doubly-O-bonded configuration is favored and should lead to ordered SAMs. We find, moreover, that the Si−O−C bridge in this case does not block charge transfer from surface to molecule." @default.
• W2035179618 created "2016-06-24" @default.
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• W2035179618 date "2004-11-01" @default.
• W2035179618 modified "2023-09-24" @default.
• W2035179618 title "Ab Initio Study of Chemisorption Reactions for Carboxylic Acids on Hydrogenated Silicon Surfaces" @default.
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• W2035179618 doi "https://doi.org/10.1021/jp0460902" @default.
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