THEORETICAL-STUDY ON THE DOPING MECHANISM AND ELECTRONIC-PROPERTIES OF CLO4- IN POLYACENE

Authors
WANG RS SU ZM FU YJ ZHANG JP
Citation
Rs. Wang et al., THEORETICAL-STUDY ON THE DOPING MECHANISM AND ELECTRONIC-PROPERTIES OF CLO4- IN POLYACENE, Synthetic metals, 57(2-3), 1993, pp. 4531-4535
Citations number
4
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Mining
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
57
Issue
2-3
Year of publication
1993
Pages
4531 - 4535
Database
ISI
SICI code
0379-6779(1993)57:2-3<4531:TOTDMA>2.0.ZU;2-9
Abstract
The doping mechanism and electronic properties of ClO4- in polyacene a re studied by means of quantum chemistry CNDO/2 meth.d. Stable adsorpt ion sites of ClO4- are found over the midpoint of chemical bonds C=C a nd C-C of polyacene molecule, and in the former site larger adsorption energy is given rise to. ClO4- is also easy to migrate towards C=C an d C-C when it is adsorbed on the other sites. It is demonstrated by th e comparison of energy band structures that the doped system has highe r conductivity if ClO4- is adsorbed at the hole site or bridge site of C=C.