Molecular orbital approach to the Peierls instability in polyenes and its application to model crystals of charge-transfer complexes
✍ Scribed by Yuriko Aoki; Tomofumi Tada; Akira Imamura
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 277 KB
- Volume
- 64
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
We have already proposed a convenient method to estimate the magnitude of the Peierls Ž . instability in finite one-and two-dimensional 1D and 2D polyenes from the viewpoint w Ž .x of orbital symmetry J. Chem. Phys., 103, 9726 1995 . This treatment is applied to a model system for charge-transfer complexes, in which the unpaired electron is occupied in a molecule, generating a half-filled energy band by intermolecular interaction. As the Ž . first step, a model molecular crystal composed of ethylene anion or cation molecules is treated to confirm the applicability of our formulas for 2D polyene. It is clearly shown that molecules in a crystal are structurally distorted to gain the energetic stabilization within the 1D structure, while they are rearranged in a regularly equidistant structure under strong interchain interaction. This treatment would provide insight into the relationship between the crystal structure of charge-transfer complexes and its electronic property.