Graphitic edges and unpaired pi-electron spins

Citation
Dj. Klein et L. Bytautas, Graphitic edges and unpaired pi-electron spins, J PHYS CH A, 103(26), 1999, pp. 5196-5210
Citations number
99
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
26
Year of publication
1999
Pages
5196 - 5210
Database
ISI
SICI code
1089-5639(19990701)103:26<5196:GEAUPS>2.0.ZU;2-O
Abstract
The effects of different types of boundaries on graphite fragments are cons idered as they influence the pi-electrons. From a simple resonance theoreti c argument there are proposed simple structural conditions governing the oc currence of "unpaired" pi-electron density near the edges. Predictions base d on these rules are made for a variety of edge structures. Further, the no vel resonance theoretic argument and predictions are strengthened through m ore elaborate considerations of both The valence bond and molecular orbital theoretic nature, especially for translationally symmetric polymer strips with Various types of edges.