Ab initio Study of Neutral and Charged Si n Na p (+) ( n ≤ 6, p ≤ 2) Clusters
✍ Scribed by Sporea, C.; Rabilloud, F.; Allouche, A. R.; Frécon, M.
- Book ID
- 125430697
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 438 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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📜 SIMILAR VOLUMES
Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mg n , singly charged cationic Mg n + and singly charged anionic Mg n À clusters consisting of up to 11 atoms have been studied systematically by ab initio method
The structure and stability of Na(H,O),, and Na(NH,). (n= 1-6) have been calculated at the HF/3-21G level. For n24 Na(HIO), is a surface complex, where Na atom tends to be situated on the surface of (H,O), cluster. Na(NI-$), is an inclusion complex where Na is surrounded by NH3 molecules. Water-wate