Quantum-chemical study of C78 fullerene isomers

Bakowies, Dirk; Gelessus, Achim; Thiel, Walter

doi:10.1016/0009-2614(92)85777-8

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Quantum-chemical study of C₇₈ fullerene isomers

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

There is no public supplementary material available

Citation

Bakowies, D., Gelessus, A., & Thiel, W. (1992). Quantum-chemical study of C₇₈ fullerene isomers. Chemical Physics Letters, 197(3), 324-329. doi:10.1016/0009-2614(92)85777-8.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0028-3720-F

Abstract

Semi-empirical and ab initio calculations are reported for the five C₇₈ fullerenes with isolated pentagons. The optimized geometries and relative stabilities are discussed. The D_3h structure previously favored on the basis of simple Hückel arguments is found to be the least stable isomer at all theoretical levels applied. The most stable isomer corresponds to a C_2v structure which has recently been observed experimentally together with two other isomers. Infrared spectra are predicted for all five isomers.