کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5375272 1504295 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure, stability, and magnetism of (CoRh)n (n ⩽ 5) alloy clusters: Density-function theory investigations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Structure, stability, and magnetism of (CoRh)n (n ⩽ 5) alloy clusters: Density-function theory investigations
چکیده انگلیسی
The geometries, stabilities, electronic and magnetic properties of the (CoRh)n (n ⩽ 5) clusters have been systematically investigated by using density functional theory with generalized gradient approximation. The calculated results show that the most stable structures of (CoRh)n (n ⩽ 5) clusters are similar to those of corresponding pure Co2n and Rh2n clusters except Rh8, moreover, these ground state structures appear ordered arrangement with higher symmetry. The magnetism of the ground state of alloy clusters all displays ferromagnetic coupling. Compared with corresponding pure Co clusters, the local moment of Co atom has prominent enhancement in CoRh alloy clusters except n = 2. The HOMO/LUMO gap of the (CoRh)3 cluster is much smaller than that of its neighboring clusters. In all of the CoRh alloy clusters, the charge always transfers from Co atoms to Rh atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 363, Issues 1–3, 18 September 2009, Pages 65-71
نویسندگان
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