کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417658 1506928 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study of neutral and anionic Au5Al clusters
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A theoretical study of neutral and anionic Au5Al clusters
چکیده انگلیسی
The geometric and electronic properties of the Au5Al cluster in its neutral and anionic charge states have been investigated using density-functional theory (DFT) at the PW91PW91 level. The nonplanar capped pyramid-type or headstand funnel structures are found to be the equilibrium geometric structures of Au5Al and Au5Al− clusters. Al atom prefers bonding in the center site of gold cluster. Also, the main features of the calculated molecular orbitals are well reproduced by one electron in Au5Al and Au5Al− clusters. NBO analysis indicates 6s orbital of Au atom hybridizes with 3s and 3p orbitals of Al atom in Au5Al cluster, and the electron changes from neutral to anionic cluster take place on all Au and Al atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 895, Issues 1–3, 15 February 2009, Pages 92-95
نویسندگان
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