Graphitic edges and unpaired pi-electron spins Academic Article

abstract

• The effects of different types of boundaries on graphite fragments are considered as they influence the -electrons. From a simple resonance theoretic argument there are proposed simple structural conditions governing the occurrence of "unpaired" -electron density near the edges. Predictions based on these rules are made for a variety of edge structures. Further, the novel resonance theoretic argument and predictions are strengthened through more elaborate considerations of both the valence bond and molecular orbital theoretic nature, especially for translationally symmetric polymer strips with various types of edges.

authors

• Klein, Douglas

published proceedings

• JOURNAL OF PHYSICAL CHEMISTRY A

author list (cited authors)

• Klein, D. J., & Bytautas, L.

citation count

• 99

complete list of authors

• Klein, DJ||Bytautas, L

publication date

• July 1999

publisher

• American Chemical Society (ACS)  Publisher

published in

• The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory  Journal

keywords

• 34 Chemical Sciences
• 3406 Physical Chemistry
• Genetics

Digital Object Identifier (DOI)

• 10.1021/jp990510j

start page

• 5196

end page

• 5210

volume

• 103

issue

• 26

URL

• http://dx.doi.org/10.1021/jp990510j