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• W2013672567 abstract "The adsorption and reaction of 2,3-butanediol on the Si(001) surface are investigated by first-principles density-functional calculations within the generalized-gradient approximation. We consider the two different reaction pathways forming adsorptions on top of a single dimer (termed the ``on-top'' structure) and across the ends of two adjacent dimers in the same dimer row (termed the ``end-bridge'' structure). For both reaction pathways, the O atom of the hydroxyl group initially bonds to the down Si atom of the buckled dimer and, subsequently, O-H dissociation takes place. However, the reaction of another hydroxyl group shows a drastic difference between the two reaction pathways. Along the former reaction pathway, it is difficult to form the second $mathrm{Si}mathrm{O}$ bond because of a repulsive interaction between an O lone pair and a single Si dangling bond, thereby prohibiting formation of the on-top structure. On the other hand, along the latter reaction pathway, an O lone pair of the hydroxyl group is attracted to the down Si atom of a neighboring dimer, proceeding to the formation of the end-bridge structure. These results provide an explanation for a recent scanning tunneling microscope observation that 2,3-butanediol occupies predominantly the end-bridge structure." @default.
• W2013672567 created "2016-06-24" @default.
• W2013672567 creator A5049831856 @default.
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• W2013672567 date "2007-09-06" @default.
• W2013672567 modified "2023-09-24" @default.
• W2013672567 title "First-principles study of the adsorption and reaction of 2,3-butanediol on Si(001)" @default.
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• W2013672567 doi "https://doi.org/10.1103/physrevb.76.125302" @default.
• W2013672567 hasPublicationYear "2007" @default.
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