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Computational investigation of TiSi[sub n] (n=2–15) clusters by the density-functional theory

✍ Scribed by Guo, Ling-Ju; Liu, Xia; Zhao, Gao-Feng; Luo, You-Hua

Book ID
121454617
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
488 KB
Volume
126
Category
Article
ISSN
0021-9606

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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