کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5359213 | 1503661 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Bimetallic two-dimensional PtAg coverage on h-BN substrate: First-principles calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
This paper presents a study on the coverage of PtAg layer on h-BN 2D system using plane-wave pseudopotential method within density functional theory. There emerge interesting electronic and magnetic properties by the coverage of PtAg on h-BN. FM (ferromagnetic) and AFM (antiferromagnetic) states are considered for PtAg. As the most stable configuration, Pt atom is bound to the top site of N and Ag is adsorbed to hollow site in the (2Â ÃÂ 2) coverage with a binding energy about â1.013Â eV. While bare h-BN is nonmagnetic semiconductor with a band gap of 4.58Â eV, the band gap becomes 0.18Â eV with an AFM semiconductor ground state upon coverage of PtAg adlayer. The electronic structure calculations reveal that the electronic band gap of the composite system is controlled by d-states of Pt atom. The material can have possible applications in spintronics and in catalysis with decreased and engineered band gap.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 303, 1 June 2014, Pages 306-311
Journal: Applied Surface Science - Volume 303, 1 June 2014, Pages 306-311
نویسندگان
F. Ersan, G. GökoÄlu, E. Aktürk,