Enumeration of conjugated circuits in graphite

Author

Lukovits, I. ; Diudea, M. ; Kálmán, E.

Author_Institution

Chem. Res. Center, Hungarian Acad. of Sci., Budapest, Hungary

Volume

1

fYear

2004

fDate

4-6 Oct. 2004

Lastpage

70

Abstract

According to Zhu et al. (1994) the resonance energy/electron (REPE) in infinite graphite sheets is equal to 0.17 eV. In the present work the REPE was calculated for parallelogram-shaped graphite sheets (PSGSs). The number of benzene-like and naphthalene-like conjugated circuits were taken into account. Analogously to polyacenes, it was found that REPE = 0.00 eV in PSGSs. The convergence is slow. These results indicate that PSGS is less "aromatic" than its infinite counterpart. Therefore addition reactions are expected to be less difficult to carry out in PSGSs than in infinite or rectangular graphite sheets.

Keywords

fullerenes; graphite; materials testing; sheet materials; 0.17 eV; benzene-like conjugated circuits; infinite graphite sheets; naphthalene-like conjugated circuits; parallelogram-shaped graphite sheets; polyacenes; resonance energy/electron; Atomic measurements; Carbon capture and storage; Chemicals; Circuit stability; Convergence; Electrons; Energy measurement; Lattices; RLC circuits; Resonance;

fLanguage

English

Publisher

ieee

Conference_Titel

Semiconductor Conference, 2004. CAS 2004 Proceedings. 2004 International

Print_ISBN

0-7803-8499-7

Type

conf

DOI

10.1109/SMICND.2004.1402804

Filename

1402804