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    題名: Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation
    作者: Hu, P.;King, D. A.;Crampin, S.;李明憲;Lee, Ming-hsien;Payne, M. C.
    貢獻者: 淡江大學物理學系
    日期: 1997-11-15
    上傳時間: 2009-12-31 10:23:22 (UTC+8)
    出版者: College Park: American Institute of Physics (AIP)
    摘要: The ground statepotential energy surface for CO chemisorption across Pd{110} has been calculated using density functional theory with gradient corrections at monolayer coverage. The most stable site corresponds well with the experimental adsorption heat, and it is found that the strength of binding to sites is in the following order: pseudo-short-bridge>atop>long-bridge>hollow. Pathways and transition states for CO surfacediffusion, involving a correlation between translation and orientation, are proposed and discussed.
    關聯: Journal of chemical physics 107(19), pp.8103-8109
    DOI: 10.1063/1.475073
    顯示於類別:[物理學系暨研究所] 期刊論文

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