INOR 910 |
| First, I discuss the possible encapsulation of Li, C, and N atoms in C36 based on DFT calculations. X@C36 (X= Li and C) is expected to exist in the form of a heterodimer, X@C36-C36. Various isomers are in equilibrium, and the equilibriation is accompanied by spin generation/quenching or spin transfer between two fullerene units. Second, I show that C58N12 can exist, just as C48N12 does. In addition, oxygenation, hydrogenation, and nitrogen encapsulation of the two N-doped fullerenes are investigated in comparison with those of C60 and C70. Third, I also discuss the substitutional doping of a born or nitrogen atom in Sc3N@Cn (n = 68 and 80) in comparison with that in C60. |
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Computational Chemistry
8:30 AM-12:10 PM, Wednesday, 13 September 2006 Moscone Center -- Room 305, Oral
Division of Inorganic Chemistry |