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 AlnSimân clusters (m = 6, 9, 10; n ⩽ m)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Equilibrium geometries, binding energies, electronic structures, ionization potentials and electron affinities of neutral AlnSimân 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 AlnSi9ân and AlnSi10ân 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 1â3, 15 March 2009, Pages 129-138
Journal: Journal of Molecular Structure: THEOCHEM - Volume 897, Issues 1â3, 15 March 2009, Pages 129-138
نویسندگان
Wang-Feng Ding, Bao-Xing Li,