引用本文:
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.
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.
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.
BAND ELECTRONIC STRUCTURES OF SYNTHETIC METAL BISDITHIOLENE DERIVATIVES
摘要:
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.
English
BAND ELECTRONIC STRUCTURES OF SYNTHETIC METAL BISDITHIOLENE DERIVATIVES
Abstract:
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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