First-principles study of C96 fullerene isomers
โ Scribed by X.Q. Wang; C.Z. Wang; B.L. Zhang; K.M. Ho
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 327 KB
- Volume
- 214
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
Semi-empirical and ab initio calculations are reported for the five Crs fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D3s structure previously favored on the basis of simple Hilckel arguments is found to be the least stable isomer at all the
Semiempirical and ab initio SCF calculations are reported for the Cs, fidkenms with isolated pentagons. The optimized geometries and relative stabilities are discussed. All methods applied predict two nearly isoenergetic structures with Ds and DZd symmetry to be the most stable of the 24 isomers con
The five possible isolated-pentagon fullerene isomers of C, are investigated employing the Hartree-Fock self-consistent field method with minimaI and double-zeta quality basis sets. Gf the five structures, two have Cr, symmetry (C,(I) and C,,( II) ), two others have D3,, symmetry (D,,,(I) and Dab (I