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Study of the size-dependent properties of Sc n Al ( n = 1–14) clusters by density-functional theory

✍ Scribed by Wang, Mei; Qiu, Guoli; Huang, Xiaowei; Du, Zuliang; Li, Yuncai


Book ID
125807402
Publisher
Institute of Physics
Year
2009
Tongue
English
Weight
806 KB
Volume
21
Category
Article
ISSN
0953-8984

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LaC n s 0, 1, 2 clusters have been studied using B3LYP Becke 3 . 3-parameter᎐Lee-Yang-Parr density functional method. The basis set is Dunningr w x Huzinaga valence double zeta for carbon and 2 s2 p2 d for lanthanum, denoted LANL1DZ. Four isomers are presented for each cluster; two of them are edge