Energy band calculations of tetrathiafulvalene-metal bisdithiolenes (C6S8M)∞ (M= Ni, Pt) with the extended Huckel molecular orbital (EHMO) method show that the multiple overlaps among frontier molecular orbitals (FMO...Energy band calculations of tetrathiafulvalene-metal bisdithiolenes (C6S8M)∞ (M= Ni, Pt) with the extended Huckel molecular orbital (EHMO) method show that the multiple overlaps among frontier molecular orbitals (FMO) and the small band gap account for their conducting properties. Their estimated conductivities are in good agreement with experimental data. FMO are mainly composed of ligand orbitals.Differences of the band structures betWeen polymers and layered salts with the same building block are revealed.展开更多
文摘Energy band calculations of tetrathiafulvalene-metal bisdithiolenes (C6S8M)∞ (M= Ni, Pt) with the extended Huckel molecular orbital (EHMO) method show that the multiple overlaps among frontier molecular orbitals (FMO) and the small band gap account for their conducting properties. Their estimated conductivities are in good agreement with experimental data. FMO are mainly composed of ligand orbitals.Differences of the band structures betWeen polymers and layered salts with the same building block are revealed.
