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DFT study on structural, electronic, and vibrational properties of the highest oxygenated fullerene C24O12

✍ Scribed by Zhen Wang; Jing Zhang


Book ID
116379911
Publisher
Elsevier
Year
2011
Tongue
English
Weight
932 KB
Volume
972
Category
Article
ISSN
2210-271X

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✍ 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