کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9595081 | 1507966 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(0Â 0Â 1)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(0Â 0Â 1) Hydrogen tunneling on a metal surface: A density-functional study of H and D atoms on Cu(0Â 0Â 1)](/preview/png/9595081.png)
چکیده انگلیسی
Using density-functional calculations, we present a theoretical investigation of the adsorption, self-trapping and diffusion of atomic hydrogen on Cu(0Â 0Â 1). The hydrogen motion is treated quantum-mechanically, by mapping out three-dimensional potential energy surfaces and solving a Schrödinger equation for H and D numerically. The ground-state energy levels and tunneling matrix elements are used to calculate the hop rate of hydrogen over a wide range of temperatures. We demonstrate how to include couplings of a tunneling adsorbate to the electronic and lattice degrees of freedom of the substrate on a first-principles basis. The results agree well with scanning tunneling microscopy data by Lauhon and Ho.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 593, Issues 1â3, 20 November 2005, Pages 102-109
Journal: Surface Science - Volume 593, Issues 1â3, 20 November 2005, Pages 102-109
نویسندگان
Per G. Sundell, Göran Wahnström,