Density Functional Theory Study of the Isomers of C 6 N
β Scribed by Chuchev, K.; BelBruno, J. J.
- Book ID
- 126417760
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 48 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
Density functional techniques including gradient corrections are used to investigate the relative energies of the ring, bowl (corannulene-like), and cage ( fullerene-like) isomers of Cl,,. In agreement with previous studies, the local density approximation yields the cage to be the most stable isome
Density functional techniques are used to investigate the relative energies of seven different structural isomers of Cz4. The traditional local density approximation yields the fullerene-like isomer to be the most stable. As in the case of Cs,,, the inclusion of gradient corrections has a dramatic e