A theoretical study of the higher fullerenes carbon(76) and carbon(78)

Colt, John R.

A theoretical study of the higher fullerenes carbon(76) and carbon(78)

Files

1355187.PDF (1.65 MB)

Date

1993

Authors

Colt, John R.

Abstract

Ab initio self-consistent field Hartree-Fock calculations employing minimal and double-zeta basis sets have been carried out on the possible isolated-pentagon fullerene isomers of C $\sb76$ and C $\sb78$ . Two possible isolated-pentagon fullerene isomers exist for C $\sb76$ : a chiral $D\sb2$ structure with a closed-shell electronic configuration and a $T\sbd$ structure with an open-shell electronic configuration that symmetry lowers to a closed-shell $\sp1A\sb1$ state in $D\sb2d$ symmetry. The D $\sb2$ isomer is found to be 43 kcal/mol more stable than the $T\sbd$ $\to$ $D\sb2d$ isomer. Five isolated-pentagon isomers exist for C $\sb78$ ( $C\sb2v$ (I), $C\sb2v$ (II), $D\sb3$ , $D\sb3h$ (I) and $D\sb3h$ (II)). The predicted order of stability for the five structures is found to be $C\sb2v$ ,(I) $>$ $C\sb2v$ (II) $>$ D $\sb3$ $>$ $D\sb3h$ (I) $>$ $D\sb3h$ (II). Thermodynamic predictions of C $\sb76$ and C $\sb78$ seem to straightforwardly correlate with experimental results.

Advisor

Scuseria, Gustavo E.

Degree

Master of Arts

Type

Thesis

Keywords

Physical chemistry, Engineering, Materials science, Molecular physics

Citation

Colt, John R.. "A theoretical study of the higher fullerenes carbon(76) and carbon(78)." (1993) Master’s Thesis, Rice University. https://hdl.handle.net/1911/13708.

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Citable link to this page

https://hdl.handle.net/1911/13708

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Rice University Theses and Dissertations

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