کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5421794 1507883 2016 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Noble metal chain adsorption on graphene sheet
ترجمه فارسی عنوان
جذب زنجیر فلزی شفاف بر روی ورق گرافن
کلمات کلیدی
گرافن، جذب، فلز نجیب، نیروی پراکنش ون-در-والیس،
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی


- Noble metal chains are physisorbed on graphene sheet.
- Based on DFT calculations, the LDA functional gives the most accurate results.
- A small electrical band gap opening is calculated due to breaking of the hexagonal symmetry of graphene.

Van-der-Waals dispersion force plays a crucial role in physisorption mechanisms. Using density functional theory, the adsorption of noble metal (Cu, Ag, and Au) chains on graphene sheet was studied within two possible adsorption geometries, the zig-zag and the preferred armchair one. In order to take the portion of non-local correlations into account, we applied both semi-empirical and ab-initio van-der-Waals functionals in our calculations. The interaction leads to a charge transfer at the physisorption interface and makes graphene p-doped. Not only does the Fermi level shifts with respect to the Dirac point, but also a small band gap opening is predicted. Work function calculations confirm the presence of physisorption mechanism at the interface.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 647, May 2016, Pages 96-102
نویسندگان
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