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https://scholarbank.nus.edu.sg/handle/10635/94669
| Title: | Reaction path for hydrogen adsorption and desorption on Si(100)-(2×1) | Authors: | Tok, E.S. Kang, H.C. |
Issue Date: | 8-Oct-2001 | Citation: | Tok, E.S., Kang, H.C. (2001-10-08). Reaction path for hydrogen adsorption and desorption on Si(100)-(2×1). Journal of Chemical Physics 115 (14) : 6550-6556. ScholarBank@NUS Repository. | Abstract: | The adsorption and desorption mechanisms for hydrogen on Si were investigated using 1-dimer and 3-dimer cluster model of surfaces. It was found that adsorption/desorption occurs in a two-step process through a metastable dihydridelike intermediate. The effects of cluster size and basis set on the energetics were also investigated. Energetics from 3-dimer calculations were found to be in good agreement with experimental data for both the adsorption and desorption barriers. | Source Title: | Journal of Chemical Physics | URI: | http://scholarbank.nus.edu.sg/handle/10635/94669 | ISSN: | 00219606 |
| Appears in Collections: | Staff Publications |
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