All-valence-electron band structures of infinite stacked poly(TCNQ) and poly(TTF) chains
✍ Scribed by A. Karpfen; J. Ladik; G. Stollhoff; P. Fulde
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 495 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
We have computed the energy band structures of the infmite poly(TCNQ), poly(TCNQ*_), poIy(ITF) and polyUTF2f) chains using the CNDO/Z and where possible tbe MNDO/Z crystal orbital approximation schemes. The retits show E broad conr',uction band for poljj(TCNQ) and a broad valence band for poly(l'TF). The bandwidths within the MINDOI'~ CO scheme are found to be smaller by roughly a factor of l/2 as compared with those found within the CNDCJ/Z CU scheme. Our findiqs arc in agreement with a bandwidth of 0.4-0.5 eV for the conduction band of TCNQ-TTF crystals as found by experiments. A brief discussion is given of the kdependcnce of the phys$ally interesting bands which is not always