Theoretical investigation of LaC3n+ (n =
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Z. J. Wu; Q. B. Meng; S. Y. Zhang
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Article
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1998
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John Wiley and Sons
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English
β 152 KB
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LaC n s 0, 1, 2 clusters have been studied using B3LYP Becke 3 . 3-parameterαLee-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