کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423872 | 1507947 | 2010 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Tuneable molecular doping of corrugated graphene
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and under graphene ripples has been performed. For all types of molecules changes of charge transfer and binding energies in respect to flat graphene are found. The changes in the electronic structure of corrugated graphene and turn of Ï-orbitals of carbon atoms in combination with the chemical structure of adsorbed molecules are proposed as the causes of difference with the perfect graphene case and variety of adsorption properties of different types of molecules. The results of calculation suggest that the tops of the ripples are more attractive for large molecules and valley between ripples for small molecules. Stability of molecules on the ripples and energy barriers for migration over flat and corrugated graphene is also discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issues 23â24, November 2010, Pages 2190-2193
Journal: Surface Science - Volume 604, Issues 23â24, November 2010, Pages 2190-2193
نویسندگان
D.W. Boukhvalov,