کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5350368 | 1503630 | 2015 | 19 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic and vibrational properties of graphene monolayers with iron adatoms: A density functional theory study
ترجمه فارسی عنوان
خواص الکترونیک و ارتعاشی یکنواخت گرافن با آدیوم های آهن: مطالعه نظری کارکردی چگالی
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کلمات کلیدی
تئوری کاربردی تراکم، گرافن، جذب، طیف ارتعاشی، شدت مادون قرمز،
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
Periodic density functional calculations on graphene monolayers with and without an iron adatom have been used to elucidate iron-graphene adsorption and its effects on graphene electronic and vibrational properties. Density-of-states calculations and charge density contour plots reveal charge transfer from the iron s orbitals to the d orbitals, in agreement with past reports. Adsorbed iron atoms covalently bind to the graphene substrate, verified by the strong hybridization of iron d-states with the graphene bands in the energy region just below the Fermi level. This adsorption is weak and compared to the well-analyzed CO adsorption on Pt: It is indicated by its small adsorption energy and the minimal change of the substrate geometry due to the presence of the iron adatoms. Graphene vibrational spectra are analyzed though a systematic variation of the graphene supercell size. The shifts of graphene most prominent infrared active vibrational modes due to iron adsorption are explored using normal mode eigenvectors.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 334, 15 April 2015, Pages 2-6
Journal: Applied Surface Science - Volume 334, 15 April 2015, Pages 2-6
نویسندگان
Nicholas Dimakis, Nestor E. Navarro, Julian Velazquez, Andres Salgado,