کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7837816 1504808 2018 18 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory
چکیده انگلیسی
HOMO-LUMO gap of (MoS2)n and (MoSe2)n nano-clusters as a function of cluster size (n). The gap values were obtained using three di erent (two GGA's and a hybrid) xc-functionals with and without GW correction, and employing two ΔSCF methods. It should be noted that the best cluster of each size was found by a broad structure search using evolutionary algorithm and DFT calculations.190
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 698, 16 April 2018, Pages 41-50
نویسندگان
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