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Density functional theory study on (LiNH2)n(n = 1–5) clusters

✍ Scribed by Su-Qin Zhou; Su-Min Zhou; Tao Hu; Xue-Hai Ju


Publisher
Springer-Verlag
Year
2010
Tongue
English
Weight
245 KB
Volume
17
Category
Article
ISSN
1610-2940

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Theoretical investigation of LaC3n+ (n =
✍ Z. J. Wu; Q. B. Meng; S. Y. Zhang 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 152 KB 👁 2 views

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