First principles study of PPV and its derivatives.

Authors
Vaschetto, ME Springborg, M
Citation
Me. Vaschetto et M. Springborg, First principles study of PPV and its derivatives., SYNTH METAL, 101(1-3), 1999, pp. 502-502
Citations number
3
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SYNTHETIC METALS
ISSN journal
03796779 → ACNP
Volume
101
Issue
1-3
Year of publication
1999
Pages
502 - 502
Database
ISI
SICI code
0379-6779(199905)101:1-3<502:FPSOPA>2.0.ZU;2-Z
Abstract
We study the electronic properties of PPV by using a first principles, dens ity functional method (DFT-LMTO-full potential). We analyze the influence o f cyano and amine groups attached to the vinylene linkage of PPV. It is fou nd that these groups induce large changes in the band structure of these sy stems, most notably of the highest occupied bands and, thus, the ionization potential.