کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5424129 | 1507957 | 2010 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Surface vibrational thermodynamics from ab initio calculations for fcc(1Â 0Â 0)
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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: Surface vibrational thermodynamics from ab initio calculations for fcc(1Â 0Â 0) Surface vibrational thermodynamics from ab initio calculations for fcc(1Â 0Â 0)](/preview/png/5424129.png)
چکیده انگلیسی
We present vibrational dynamics and thermodynamics for the (1Â 0Â 0) surfaces of Cu, Ag, Pd, Pt and Au using a real space approach. The force field for these systems is described by density functional theory. The changes in the vibrational dynamics and thermodynamics from those in bulk are confined mostly to the first-layer. A substantial enhancement of the low-frequency end of the acoustic branch was found and is related to a loosening of the bond at the surface. The thermodynamics of the first-layer also show significant differences (higher heat capacity, lower free energy and higher mean vibrational square amplitudes) from what obtains in bulk. Comparing these results with those calculated using embedded-atom method potentials, we discovered that for Ag(1Â 0Â 0) and Cu(1Â 0Â 0), the two methods yield very similar results while for Pd(1Â 0Â 0), Pt(1Â 0Â 0) and Au(1Â 0Â 0) there are substantial differences.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issues 3â4, 15 February 2010, Pages 308-317
Journal: Surface Science - Volume 604, Issues 3â4, 15 February 2010, Pages 308-317
نویسندگان
Handan Yildirim, Abdelkader Kara, Talat S. Rahman, Rolf Heid, Klaus-Peter Bohnen,