教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation
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出版(發表)日期1997/11/15
作品名稱Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation
作品名稱(其他語言)
著者Hu, P.; King, D. A.; Crampin, S.; 李明憲; Lee, Ming-hsien; Payne, M. C.
單位淡江大學物理學系
出版者College Park: American Institute of Physics (AIP)
著錄名稱、卷期、頁數Journal of chemical physics 107(19), pp.8103-8109
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.
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語言英文
ISSN0021-9606
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