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A DFT Study on the Electronic and Redox Properties of [PW11O39(ReN)]n- (n = 3, 4, 5) and [PW11O39(OsN)]2-.

✍ Scribed by Li-Kai Yan; Zhuo Dou; Wei Guan; Shao-Qing Shi; Zhong-Min Su

Publisher
John Wiley and Sons
Year
2007
Weight
11 KB
Volume
38
Category
Article
ISSN
0931-7597

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✦ Synopsis

Abstract

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DFT study of the structural and electron
DFT study of the structural and electronic properties of small Nin (n=2–4) clusters
✍ G. AndrΓ©s Cisneros; Miguel Castro; Dennis R. Salahub πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 613 KB

All-electron calculations were performed for Ni , Ni , and Ni clusters 2 3 4 and their respective anions and cations using density functional theory techniques as implemented in the DGauss code. Both local and generalized gradient-corrected functionals were employed. Three different multiplicities w