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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
2006
Tongue
English
Weight
152 KB
Volume
2006
Category
Article
ISSN
1434-1948

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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