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Theoretical Study of Mixed Silicon−Lithium Clusters Si n Li p (+) ( n = 1−6, p = 1−2)

✍ Scribed by Sporea, C.; Rabilloud, F.; Cosson, X.; Allouche, A. R.; Aubert-Frécon, M.

Book ID
125421505
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
414 KB
Volume
110
Category
Article
ISSN
1089-5639

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✍ Su-Fan Wang; Ji-Kang Feng; Chia-Chung Sun; Peng Liu; Zhen Gao; Fan-Ao Kong 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB 👁 2 views

The possible geometrical structures and relative stability of silicon-sulfur clusters (SiS 2 ) (n = 1-6) are explored by means of density functional theory (DFT) quantum chemical calculations. We also compare DFT with second-order Møller-Plesset (MP2) and Hartree-Fock (HF) methods. The effects of po