کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417279 1506926 2009 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A first-principles study of AlnSim−n clusters (m = 6, 9, 10; n ⩽ m)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A first-principles study of AlnSim−n clusters (m = 6, 9, 10; n ⩽ m)
چکیده انگلیسی
Equilibrium geometries, binding energies, electronic structures, ionization potentials and electron affinities of neutral AlnSim−n clusters (m = 6, 9, 10; n ⩽ m) have been calculated using the Amsterdam Density Functional (ADF) program with TZ2P basis set in conjunction with self-consistent field (SCF) and generalized gradient approximation. The remarkable stability of the clusters with valence electrons corresponding to electronic shell closure is found. The ground-state structures show that Al atom prefers vertex sites in the host Si clusters, which is different from the earlier studies. For AlnSi9−n and AlnSi10−n clusters, the energy deviations, ionization potentials and electron affinities show obvious odd-even alternations with the cluster composition. In addition, the ground-state structures of the heteroatomic clusters are different from those of the pure Al or Si clusters. Their symmetries are usually C1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1–3, 15 March 2009, Pages 129-138
نویسندگان
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