Two dissociation pathways of water and ammonia on the Si(001) surface
- Authors
- Lee, Jung-Yup; Cho, Jun-Hyung
- Issue Date
- Sep-2006
- Publisher
- AMER CHEMICAL SOC
- Citation
- JOURNAL OF PHYSICAL CHEMISTRY B, v.110, no.37, pp.18455 - 18458
- Indexed
- SCIE
SCOPUS
- Journal Title
- JOURNAL OF PHYSICAL CHEMISTRY B
- Volume
- 110
- Number
- 37
- Start Page
- 18455
- End Page
- 18458
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/181092
- DOI
- 10.1021/jp063564j
- ISSN
- 1520-6106
- 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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