کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416804 1506922 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Geometries, stabilities, and magnetic properties of MnGen (n = 2-16) clusters: Density-functional theory investigations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Geometries, stabilities, and magnetic properties of MnGen (n = 2-16) clusters: Density-functional theory investigations
چکیده انگلیسی
Mn-doped germanium clusters have been systematically investigated by using the density-functional approach. It was found that doping of one Mn atom contributes to strengthening the stability of the germanium framework. Maximum peaks of the second-order energy differences were observed for clusters of sizes n = 5, 9, 12, and 14, implying their relative higher stability than other-sized MnGen clusters. The highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps of the MnGen clusters, with the exception of MnGe14, are generally lower than the corresponding pure germanium clusters. We also found that charge always transfers from manganese to germanium atoms in all sized MnGen clusters and the magnetic moment of the Mn atom does not quench when embedded in all sized Gen (n = 2-16) clusters.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 901, Issues 1–3, 15 May 2009, Pages 18-23
نویسندگان
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