کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5353578 1503673 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Intercalation of H at the graphene/SiC(0001) interface: Structure and stability from first principles
چکیده انگلیسی
We investigate the intercalation of hydrogen at the graphene/SiC(0001) interface through atomistic models characterized by very low strains both in the epitaxial graphene and in the SiC substrate. Adsorption of H at the interface is always stable but shows energy variations larger than 1 eV between different locations of the interface. An interface model presenting a strong interaction of graphene with the substrate, corresponding to the experimental situation, shows that adsorption at the interface is on average 0.75 eV less stable than at the surface of the buffer layer. At variance, a model having a much weaker graphene/SiC interaction results in hydrogenation energies that are comparable in the two cases. The structural modifications occurring upon H intercalation show a partial conversion of the buffer layer into quasi-free standing graphene, accompanied by a marked downward relaxation of the hydrogenated Si atom and a local steric repulsion between the latter and the overlying graphene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 291, 1 February 2014, Pages 64-68
نویسندگان
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