Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
學年 95
學期 2
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 en
ISSN 0039-6028
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 NLD
公開徵稿
出版型式 紙本 電子版
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