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 ร clusters consisting of up to 11 atoms have been studied systematically by ab initio method
Ab Initio Study of Neutral and Charged Copper Bromide (CuBr)n(+)Clusters (n
โ Scribed by F. Rabilloud; D. Mathian
- Book ID
- 113070604
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 480 KB
- Volume
- 23
- Category
- Article
- ISSN
- 1040-7278
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The density functional method PW91P86 with relativistic effective core potentials (RECP) and LANL2DZ basis set have been used to investigate the possible stable geometrical configurations and relative stabilities of the lowest-lying isomers of iridium-doped gold clusters, Au n Ir (n = 1-8). Several
Electronic structures of a series of Pt clusters n s 2แ12 have been n ลฝ . calculated by ab initio method SCFrMP2 . The result shows that compared to that at the saturated coordination site, Pt at the unsaturated coordination site has lower Pt 6 s electron occupancies, and the relationship between th