Estimation of the site-energy difference in the crystal of tetraethylammonium(dimethyltetracyano-p-(quinodimethanide)(2) (Et4N(DMTCNQ)(2))

Authors
Nakano, C Yakushi, K Kohama, M Ueda, K Sugimoto, T
Citation
C. Nakano et al., Estimation of the site-energy difference in the crystal of tetraethylammonium(dimethyltetracyano-p-(quinodimethanide)(2) (Et4N(DMTCNQ)(2)), SOL ST COMM, 113(12), 2000, pp. 677-682
Citations number
12
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SOLID STATE COMMUNICATIONS
ISSN journal
00381098 → ACNP
Volume
113
Issue
12
Year of publication
2000
Pages
677 - 682
Database
ISI
SICI code
0038-1098(2000)113:12<677:EOTSDI>2.0.ZU;2-B
Abstract
We determined the fractional charge of DMTCNQ in the crystal of anion radic al salts Et4N(DMTCNQ)(2) as Et4N+(A(-0.6)B(-0.4)) combining the frequency s hift of the Raman active C=C stretching mode with the calculation of Madelu ng energy, where A and B represent DMTCNQ in the crystallographically indep endent sites. We estimated the site-energy difference between A and B from the analysis of the reflection spectrum of the charge-transfer band. The si te-energy difference estimated from the calculation of the Madelung energy was comparable with this experimentally estimated value 0.082 eV. (C) 2000 Elsevier Science Ltd. All rights reserved.