Citation: Yong ZHANG, Lin Feng LI, Xiao Zeng YOU, Yue Ming Sun. BAND ELECTRONIC STRUCTURES OF SYNTHETIC METAL BISDITHIOLENE DERIVATIVES[J]. Chinese Chemical Letters, ;1995, 6(7): 633-636. shu

BAND ELECTRONIC STRUCTURES OF SYNTHETIC METAL BISDITHIOLENE DERIVATIVES

Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry, Naming University, Nanjing 210093

Received Date: 22 May 1994

Fund Project: Thanks to the support of State Science and Technology Commission and the National Natural Science Foundation of China.

Energy band calculations of tetrathiafulvalene-metal bisdithiolenes(C₆S₈M)_∞(M=Ni, Pt)with the extended Hückel 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.
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