EELS and 13 C NMR Characterization of Pure Ti 2 @C 80 Metallofullerene
β Scribed by Cao, Baopeng; Hasegawa, Masaki; Okada, Kozue; Tomiyama, Tetsuo; Okazaki, Toshiya; Suenaga, Kazutomo; Shinohara, Hisanori
- Book ID
- 120440486
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 77 KB
- Volume
- 123
- Category
- Article
- ISSN
- 0002-7863
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(13)C NMR chemical shifts of Sc(3)N@C(80) were computed using quantum Born-Oppenheimer molecular dynamics simulations, followed by DFT-NMR calculations on a large series of snapshots. Whereas calculations of the C(3) static gas-phase optimized structure fail to reproduce the two-line experimental sp