Ab initio theoretical study of the small fullerenes C{sub 20} to C{sub 36}
- Rice Univ., Houston, TX (United States)
Ab initio self-consistent field (SCF) Hartree-Fock calculations with complete geometry optimization are reported for all the isomers of the small fullerenes in the range C{sub 20}-C{sub 36}. The comparison between the energies of the different isomers of each fullerene shows the destabilizing effect of geometrical configurations containing two, three and four adjacent pentagons. However, no relation between molecular symmetry and stability can be established. In order to understand the sudden end of the C{sub 2} loss process at C{sub 32}{sup +} during the photofragmentation experiment of the carbon clusters (see O`Brien, Heath, Curl and Smalley, J. Chem. Phys. 88, 220 (1988)), the authors have also investigated possible reaction paths, in the present case Stone-Wales rotations between the isomers of each C{sub n}, and C{sub 2} losses from C{sub n} to C{sub n}{sup {minus}2}. A recently proposed hybrid of Hartree-Fock and density functional theory is also used to study these small fullerenes.
- OSTI ID:
- 141504
- Report Number(s):
- CONF-930304-; TRN: 93:003688-1181
- Resource Relation:
- Conference: 205. American Chemical Society national meeting, Denver, CO (United States), 28 Mar - 2 Apr 1993; Other Information: PBD: 1993; Related Information: Is Part Of 205th ACS national meeting; PB: 1951 p.
- Country of Publication:
- United States
- Language:
- English
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