کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5426105 | 1395877 | 2007 | 6 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations Surface structures of atomic hydrogen adsorbed on Cu(1 1 1) surface studied by density-functional-theory calculations](/preview/png/5426105.png)
The surface structures of atomic hydrogen adsorbed on Cu(1Â 1Â 1) surface have been studied theoretically by using density-functional-theory calculations. The results show that 0.67Â ML hydrogen adsorbed on threefold hollow sites forming (3Â ÃÂ 1) superstructure and 0.5Â ML hydrogen adsorbed on threefold hollow sites forming (2Â ÃÂ 2)-2H superstructure with central H at trigonal sites induce most significant substrate reconstructions and that fits best the observed (3Â ÃÂ 3) and (2Â ÃÂ 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 0.5-0.67Â ML and 0.3-0.5Â ML hydrogen adsorbed on the Cu(1Â 1Â 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.
Journal: Surface Science - Volume 601, Issue 6, 15 March 2007, Pages 1461-1466