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Structural and electronic properties of sodium-intercalated C60

✍ Scribed by Rosseinsky, M. J.; Murphy, D. W.; Fleming, R. M.; Tycko, R.; Ramirez, A. P.; Dabbagh, G.; Barrett, S. E.


Book ID
109780137
Publisher
Nature Publishing Group
Year
1992
Tongue
English
Weight
493 KB
Volume
356
Category
Article
ISSN
0028-0836

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Structural and electronic properties of
✍ Feng Liu; S.H. Garofalini; R.D. King-Smith; David Vanderbilt πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 440 KB

The structure of sodium metasilicate has been determined for the first time based on a first-principles calculation. The total energy expressed in the local-density approximation is minimized using a preconditioned conjugate gradient algorithm. The Vanderbilt ultrasofi pseudopotential scheme is adop