کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374236 1504256 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
On the performance of local density approximation in describing the adsorption of electron donating/accepting molecules on graphene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
On the performance of local density approximation in describing the adsorption of electron donating/accepting molecules on graphene
چکیده انگلیسی
► The performance of LDA for physisorption on graphene was evaluated. ► LDA adsorption energies are lower than those from M06-2X by 0.4-3.2 kcal/mol. ► They are more significantly lower than those from PBE-D by 3-6 kcal/mol. ► Adsorption energies linearly correlate with polarizability, rather than IP. ► Molecular electronegativity shows a good linear correlation with electron transfer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 406, 8 October 2012, Pages 78-85
نویسندگان
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