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:Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
學年
學期
出版(發表)日期2007/03/15
作品名稱Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
作品名稱(其他語言)
著者Luo, M.-F.; Hu, G.-R.; Lee, Ming-hsien
單位淡江大學物理學系
出版者Netherlands: Elsevier
著錄名稱、卷期、頁數Surface Science 601(6), pp.1461-1466
摘要The surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface have been studied theoretically by using density-functional-theory calculations. The results show that 0.67 ML hydrogen adsorbed on threefold hollow sites forming (3 × 1) superstructure and 0.5 ML hydrogen adsorbed on threefold hollow sites forming (2 × 2)-2H superstructure with central H at trigonal sites induce most significant substrate reconstructions and that fits best the observed (3 × 3) and (2 × 2) LEED patterns, respectively. The potential energies for the hydrogen in these two models are also lower than those in other competing models. Accordingly, these two models are the most preferable structures for 0.5–0.67 ML and 0.3–0.5 ML hydrogen adsorbed on the Cu(1 1 1) surface. In addition, the calculations also suggest that the lateral H–H interaction is not of simple repulsion and how the adsorbed hydrogen is arrayed is important in modifying the adsorption energy.
關鍵字Adsorption; Atomic hydrogen; Cu(1 1 1); Density-functional-theory calculations; Reconstruction; Adsorption energy
語言英文
ISSN0039-6028
期刊性質國外
收錄於
產學合作
通訊作者Luo, M.-F.; Lee, Ming-hsien
審稿制度
國別荷蘭
公開徵稿
出版型式紙本;電子版
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