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|Title:||Reaction path for hydrogen adsorption and desorption on Si(100)-(2×1)||Authors:||Tok, E.S.
|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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