Influence of Flipping Si Dimers on the Dissociation Pathways of Water Molecules on Si(001)
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초록

The dissociative adsorption of water molecules on Si(001) was studied up to 850 K by scanning tunneling microscopy. Water molecules dissociate into OH and H fragments to form on-dimer (OD) and interdimer (ID) configurations, and the population ratio n(ID)/n(OD) is measured to change from similar to 5 at room temperature to the saturation value of similar to 0.6 above 500 K, contradicting to the prediction from the static transition-state theory. The sticking coefficient also shows an abnormal temperature dependence. The temperature dependence in the H dissociation and in the molecular adsorption can be elucidated only by taking into account the flip-flop motion of Si dimers.

키워드

DENSITY-FUNCTIONAL THEORYSURFACEADSORPTIONSI(100)H2OPSEUDOPOTENTIALSTEMPERATUREAMMONIAMODEL
제목
Influence of Flipping Si Dimers on the Dissociation Pathways of Water Molecules on Si(001)
저자
Yu, Sang-YongKim, Yong-SungKim, HanchulKoo, Ja-Yong
DOI
10.1021/jp207580v
발행일
2011-11
유형
Article
저널명
Journal of Physical Chemistry C
115
50
페이지
24800 ~ 24803