Energetic analysis of pentagon road intermediates of C{sub 60}-buckminsterfullerene formation

Journal Article · Thu Apr 17 04:00:00 EDT 1997 · Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory

DOI:https://doi.org/10.1021/jp964021k· OSTI ID:535463

Bates, K R; Scuseria, G E ^[1]

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1. Rice Univ., Houston, TX (United States)

We report an energetic analysis of the principal intermediates of the pentagon road (PR) scheme for formation of C{sub 60}-Buckminsterfullerene. All calculations were initially performed using the tight-binding semiempirical method. For selected cases, more rigorous 3-21G/HF and 3-21G/B3LYP calculations were carried out. The first part of this study includes an energetic comparison between the 30-, 40-, and 50-atom PR intermediates and a representative group of 30-, 40-, and 50-atom carbon clusters. While C{sub 30} PR is higher in energy than a large variety of graphene sheets and fullerenes, C{sub 40} PR and C{sub 50} PR are considerably lower in energy than many other isomers; only fullerenes are more stable. Additionally, we examine a plausible mechanism by which C{sub 50} PR rearranges to form a C{sub 50} cage with D{sub 5h} symmetry. Because of its large energy barrier, this process is unlikely to affect the C{sub 60} growth mechanism. 17 refs., 9 figs., 3 tabs.

• OSTI ID: 535463
• Journal Information: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 16 Vol. 101; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: English

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