کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7920215 1511488 2018 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Insight into the structural and electronic properties of orthorhombic Cr3C2 (001) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
پیش نمایش صفحه اول مقاله
Insight into the structural and electronic properties of orthorhombic Cr3C2 (001) surface
چکیده انگلیسی
By using the first-principle calculations, the surface relaxation, surface energies and work functions, surface electronic structure of orthorhombic Cr3C2 (001) surface have been calculated. The LDA computed values of surface energy and work function for the stoichiometric Cr3C2 (001) surface are 4.13 J/m2 and 4.4 eV, respectively. Results of the relaxed structure indicate that the major effect of atomic relaxations is in the top two layers, and the largest rumpling locates at the second layer. The Cr3C2 (001) surface has a stronger metallic character than the bulk duo to the appearance of the surface state. Mulliken population analysis also demonstrates the strong increase in the Cr-Cr metallic bonding on the top surface and considerable covalency for C-Cr bonding.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 118, July 2018, Pages 68-72
نویسندگان
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