Citation
C. Ambrosch-draxl et al., Doping effects on the electronic and structural properties of poly(para-phenylene) investigated from first-principles, SYNTH METAL, 119(1-3), 2001, pp. 211-212
Citations number
8
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SYNTHETIC METALS
ISSN journal
03796779
→ ACNP
Volume
119
Issue
1-3
Year of publication
2001
Pages
211 - 212
Database
ISI
SICI code
0379-6779(20010315)119:1-3<211:DEOTEA>2.0.ZU;2-L
Abstract
We have performed density functional calculations for an ordered structure
of Na doped poly(para-phenylene) (PPP) at a doping level of 1/3 Na atoms pe
r phenyl ring. Relaxing the geometry results in a quinoid structure. The el
ectronic band structure reveals a semiconductor to metal transition upon do
ping. The computed dielectric function (DF) including interband as well as
free carrier contributions compares well with electron energy loss spectra
on Na-doped para-hexaphenyl.