کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418140 1506977 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Charge transfers in mixed silicon-alkali clusters and dipole moments
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Charge transfers in mixed silicon-alkali clusters and dipole moments
چکیده انگلیسی
Equilibrium geometries, population analysis, and electric dipole moments are compared for mixed silicon-alkali clusters SinMp (M = Li, Na and K, n ⩽ 6, p ⩽ 2) investigated by using the density functional theory. The most stable structures of SinMp are found to be similar for M = Li, Na and K. They keep the frame of the corresponding Sin, alkali atoms being adsorbed at the surface. The population analysis show that the electronic structure of SinMp can be roughly described as Sinp-+pM+ for the small sizes considered here. The evolution from M = Li to M = K of calculated dipole moments for SinM are consistent with both transferred charges from M to Si and with M-Si atomic distances.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 802, Issues 1–3, 8 January 2007, Pages 85-90
نویسندگان
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