کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395201 1392232 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effects of sulfur substitutional impurities on (ZnO)n clusters (n = 4-12) using density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Effects of sulfur substitutional impurities on (ZnO)n clusters (n = 4-12) using density functional theory
چکیده انگلیسی
In this theoretical work we used Density Functional Theory, B3LYP and Lanl2dz basis set to study (ZnO)n nanoclusters (n = 4-12) with sulfur as substitutional impurity. We study the effects when one single atom of the substituent is placed at each oxygen location within each (ZnO)n nanocluster. We analyze all structures by measuring bond length and angle sizes and discuss the relationship of the structural effects after the substituent addition as well as effects in binding energy and electronic properties on each variant. Relative energies were calculated between the different cluster families and our results were compared with prior works. Binding energy increased in all the structures after the substituent was applied and with a few exceptional cases HOMO-LUMO gap energy decreased when compared to the pristine form results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 965, Issue 1, April 2011, Pages 154-162
نویسندگان
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