Theoretical Studies on the Smallest Fullerene: From Monomer to Oligomers and Solid States

Chen Z, Heine T, Jiao H, Hirsch A, Thiel W, Schleyer P (2004)

Publication Type: Journal article, Original article

Publication year: 2004

Journal

Chemistry - A European Journal Wiley-VCH Verlag

Original Authors: Chen Z., Heine T., Jiao H., Hirsch A., Thiel W., Schleyer P.V.R.

Publisher: Wiley-VCH Verlag

Book Volume: 10

Pages Range: 963-970

Journal Issue: 4

DOI: 10.1002/chem.200305538

Abstract

Hybrid B3LYP and density-functional-based tight-binding (DFTB) computations on the solid-state structures and electronic properties of the C fullerene monomer and oligomers are reported. C cages with C, C, C, D, and D symmetries have similar energies and geometries. Release of the very high C strain is, in theory, responsible for the ready oligomerization and the formation of different solid phases. Open [2+2] bonding is preferred both in the oligomers and in the infinite one-dimensional solids; the latter may exhibit metallic character. Two types of three-dimensional solids, the open [2+2] simple cubic and the body-centered cubic (bcc) forms, are proposed. The energy of the latter is lower due to the better oligomer bonding. The open [2+2] simple cubic solid should be a conductor, whereas the bcc solids are insulators. The most stable three-dimensional solid-state structure, an anisotropically compressed form of the bcc solid, has a HOMO-LUMO gap of approximately 2 eV and a larger binding energy than that of the proposed C solid.

Authors with CRIS profile

Andreas Hirsch Lehrstuhl für Organische Chemie II Paul Schleyer Naturwissenschaftliche Fakultät

Involved external institutions

Universität Leipzig DE Germany (DE) Max-Planck-Institut für Kohlenforschung (MPI KoFo) / Max Planck Institute for Coal Research DE Germany (DE)

How to cite

APA:

Chen, Z., Heine, T., Jiao, H., Hirsch, A., Thiel, W., & Schleyer, P. (2004). Theoretical Studies on the Smallest Fullerene: From Monomer to Oligomers and Solid States. Chemistry - A European Journal, 10(4), 963-970. https://doi.org/10.1002/chem.200305538

MLA:

Chen, Zhongfang, et al. "Theoretical Studies on the Smallest Fullerene: From Monomer to Oligomers and Solid States." Chemistry - A European Journal 10.4 (2004): 963-970.

BibTeX: Download