کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426379 1395889 2006 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Quantum states of hydrogen (H, D, T) atoms on Cu(1 0 0) and (1 1 0) surfaces
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Quantum states of hydrogen (H, D, T) atoms on Cu(1 0 0) and (1 1 0) surfaces
چکیده انگلیسی

We investigate the quantum mechanical behavior of adsorbed hydrogen (H, D, T) on Cu(1 0 0) and (1 1 0) surfaces. We construct potential energy surfaces (PESs) for the motion of the hydrogen H atom on Cu(1 0 0) and (1 1 0) surfaces within the framework of density functional theory. The potential energy takes a minimum value on the hollow site of Cu(1 0 0) and on the short bridge site of Cu(1 1 0). Moreover, we calculate the quantum states of hydrogen atom motion on these calculated PESs. The ground state wave function of the hydrogen atom motion is strongly localized around the hollow site on the Cu(1 0 0) surface. On the other hand, the ground state wave function of the hydrogen atom motion on Cu(1 1 0) is distributed from the short bridge site to two neighboring pseudo-threefold sites. We finally show isotope effects on the quantum states of the motion of hydrogen on both surfaces.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 18, 15 September 2006, Pages 3550-3554
نویسندگان
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