کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5351821 | 1503676 | 2014 | 25 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ag (1Â 0Â 0)/MgO (1Â 0Â 0) interface: A van der Waals density functional study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In the present work, we have investigated the interface of Ag (1Â 0Â 0) thin films epitaxially grown on the MgO (1Â 0Â 0) substrate by using three distinct functionals: the conventional GGA and LDA functionals, and the recently developed non-local vdW-DF functional. The vdW-DF functional can successfully repeat both the structural and energetically details of the interface in the experiments. As expected, the GGA significantly underestimates the interfacial cohesion. Although the adhesion energies obtained by the LDA functional are close to those by vdW-DF, LDA cannot describe the long-range interaction of the interface accurately as vdW-DF does when the Ag thin films are away from the MgO substrate. We propose that the vdW correction should be taken into account for studying the physical and chemical properties of the metal-ceramic interfaces bound by the weak interaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 288, 1 January 2014, Pages 115-121
Journal: Applied Surface Science - Volume 288, 1 January 2014, Pages 115-121
نویسندگان
Bingling He, Dongwei Ma, Wei Hao, Wei Xiao, Zhixue Tian,