Two dissociation pathways of water and ammonia on the Si(001) surface.
J Phys Chem B
; 110(37): 18455-8, 2006 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-16970471
ABSTRACT
Using first-principles density-functional calculations, we investigated two competing pathways for the dissociation of water and ammonia on a Si(001) surface. For both systems, we found that, in addition to the conventionally accepted intradimer transfer of the H atom, the interdimer transfer of the H atom can be equally probable with the same reaction mechanism. Our analysis shows that the two dissociation pathways occur through the Lewis acid-base reaction between the partially positive H ion and the electron-abundant up atom of the buckled Si dimer. The result of the interdimer H transfer not only supports a recently proposed model for C-defect on Si(001) but also corresponds to the recent scanning tunneling microscopy data of ammonia dissociation on Si(001).
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Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2006
Tipo de documento:
Article