Ab initio theoretical study of the small fullerenes carbon(20)-carbon(36)

Delabroy, Laurent Pierre

Ab initio theoretical study of the small fullerenes carbon(20)-carbon(36)

Files

1384356.PDF (3.23 MB)

Date

1997

Authors

Delabroy, Laurent Pierre

Abstract

Ab initio SCF Hartree-Fock calculations have been carried out on all the fullerene isomers of C $\sb20$ to C $\sb36. C\sb20, C\sb24,$ and C $\sb26$ have only one fullerene isomer each, of $C\sb2h, D\sb6$ and $D\sb3h$ symmetry respectively. C $\sb28$ has two distinct fullerene isomers, C $\sb30$ has three, C $\sb32$ and C $\sb34$ have six, and C $\sb36$ has fifteen. Their lowest energy structures were found to be of $T\sbd C\sb2v, D\sb3, C\sb2,$ and $D\sb2d$ symmetry respectively. All ground-state isomers have closed-shell electronic configurations except C $\sb26$ - $D\sb3h$ (open-shell $\sp5A\sp′\sb1)$ and C $\sb28$ - $T\sbd$ (open-shell $\sp5A\sb2).$ A new mechanism, called "peeling", is proposed in order to explain the end of the C $\sb2$ loss fragmentation pattern at C $\sb32$ observed in photodissociation studies. It consists of opening the fullerene surface and excising long carbon chains. MNDO calculations show the "peeling" channel to be more competitive than the C $\sb2$ loss fragmentation process for C $\sb32.$

Advisor

Scuseria, Gustavo E.

Degree

Master of Arts

Type

Thesis

Keywords

Physical chemistry

Citation

Delabroy, Laurent Pierre. "Ab initio theoretical study of the small fullerenes carbon(20)-carbon(36)." (1997) Master’s Thesis, Rice University. https://hdl.handle.net/1911/17079.

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https://hdl.handle.net/1911/17079

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