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
Relative stability of C78 isomers
โ Scribed by X.-Q. Wang; C.Z. Wang; B.L. Zhang; K.M. Ho
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 349 KB
- Volume
- 200
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Relative yields of C fullerene isomers are very sensitive to He pressure 78 in the graphite vaporization chamber. This phenomenon can be explained in terms of the ลฝ . bond resonance energy BRE , a measure of kinetic stability proposed by us. It was found that the thermodynamically most stable isomer
Ab initio Hartree-Fock ( 3-2 1G and 6-3 1 G\*( 5d) ) calculations on the structures and stabilities of the low-energy isomers of C,s are reported. The energy ordering of the isomers can be interpreted in terms of two different physical effects: an electronic factor which maximizes the resonance stab
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