Electronic states and structure of D2 C76

Hai Ping Cheng; Robert L. Whetten

doi:10.1016/0009-2614(92)86019-E

Electronic states and structure of D₂ C₇₆

Hai Ping Cheng, Robert L. Whetten

Research output: Contribution to journal › Article › peer-review

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Abstract

We have examined by high-level calculations the electronic structure of the recently isolated chiral fullerene molecule C₇₆ (R. Ettl, I. Chao, F. Diederich and R.L. Whetten, Nature 353 (1991) 149. The relaxed structure maintains D₂ symmetry and has near-ideal bonding angles and lengths for fullerene structures. The electronic density-of-states is dominated by pπ orbitals near the Fermi energy, where it closely resembles the naive tight-binding (Hückel) pattern. The calculated low-energy optical spectrum, and the small HOMO-LUMO gap (1.1 eV) in particular, are in agreement with experiment, and allow for a detailed interpretation of observed near-infrared spectral bands, in terms of four allowed transitions. The vertical ionization potential (8.1 eV) and electron affinity (2.9 eV) are also predicted.

Original language	English (US)
Pages (from-to)	44-48
Number of pages	5
Journal	Chemical Physics Letters
Volume	197
Issue number	1-2
DOIs	https://doi.org/10.1016/0009-2614(92)86019-E
State	Published - Sep 4 1992
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(92)86019-E

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title = "Electronic states and structure of D2 C76",

abstract = "We have examined by high-level calculations the electronic structure of the recently isolated chiral fullerene molecule C76 (R. Ettl, I. Chao, F. Diederich and R.L. Whetten, Nature 353 (1991) 149. The relaxed structure maintains D2 symmetry and has near-ideal bonding angles and lengths for fullerene structures. The electronic density-of-states is dominated by pπ orbitals near the Fermi energy, where it closely resembles the naive tight-binding (H{\"u}ckel) pattern. The calculated low-energy optical spectrum, and the small HOMO-LUMO gap (1.1 eV) in particular, are in agreement with experiment, and allow for a detailed interpretation of observed near-infrared spectral bands, in terms of four allowed transitions. The vertical ionization potential (8.1 eV) and electron affinity (2.9 eV) are also predicted.",

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AB - We have examined by high-level calculations the electronic structure of the recently isolated chiral fullerene molecule C76 (R. Ettl, I. Chao, F. Diederich and R.L. Whetten, Nature 353 (1991) 149. The relaxed structure maintains D2 symmetry and has near-ideal bonding angles and lengths for fullerene structures. The electronic density-of-states is dominated by pπ orbitals near the Fermi energy, where it closely resembles the naive tight-binding (Hückel) pattern. The calculated low-energy optical spectrum, and the small HOMO-LUMO gap (1.1 eV) in particular, are in agreement with experiment, and allow for a detailed interpretation of observed near-infrared spectral bands, in terms of four allowed transitions. The vertical ionization potential (8.1 eV) and electron affinity (2.9 eV) are also predicted.

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Electronic states and structure of D₂ C₇₆

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