Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations

doi:10.1016/j.susc.2006.12.077

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27921

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題名:	Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations
作者:	Luo, M.-F.;Hu, G.-R.;Lee, Ming-hsien
貢獻者:	淡江大學物理學系
關鍵詞:	Adsorption;Atomic hydrogen;Cu(1 1 1);Density-functional-theory calculations;Reconstruction;Adsorption energy
日期:	2007-03-15
上傳時間:	2009-12-31 10:52:36 (UTC+8)
出版者:	Netherlands: Elsevier
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.
關聯:	Surface Science 601(6), pp.1461-1466
DOI:	10.1016/j.susc.2006.12.077
顯示於類別:	[物理學系暨研究所] 期刊論文

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