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    题名: The dependence of dynamic variables on gas-surface reactivity during direct dissociative adsorption of GeH4 onto Ge(0 0 1) surface
    作者: 林志興;Lin, Jyh-shing;Chou, Wen-Chi
    贡献者: 淡江大學化學學系
    日期: 2004-07-01
    上传时间: 2009-12-01
    出版者: Elsevier
    摘要: Density functional total energy calculations in connection with ultrasoft pseudopotentials and generalized gradient approximation for exchange and correlation have been used to investigate (1) the energy profile for direct dissociative adsorption of GeH4 on a Ge(001) surface along two possible reaction pathways, namely an adjacent two dimers mode and a single dimer mode, and (2) the influence of their transition states on the gas-surface reactivity along these two reaction pathways. Our calculated results found that the gas-surface reactivity along the reaction pathway of the single dimer mode is slightly higher than that along the reaction pathway of the adjacent two dimers mode. We attribute this higher gas-surface reactivity to forming a 4-center ring transition state structure accompanied by a smaller distortion of the Ge–H bond within GeH4 and a smaller elongation of the GeGe dimers on the Ge(001) surface. In addition, our calculated results suggest that there should be a larger increase of gas-surface reactivity along the reaction pathway of the adjacent two dimers mode with increasing substrate temperature. This is due to the fact that there are vibrational modes of lower frequency of longer GeGe dimers on the Ge(001) surface involved in a 7-center ring transition state structure. Finally, some connections between the two transition state structures and the molecular beam experimental data are discussed.
    關聯: Surface Science 560(1-3), pp.79-87
    DOI: 10.1016/j.susc.2004.04.044
    显示于类别:[化學學系暨研究所] 期刊論文

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