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Electronic structures of newly designed two-dimensional high-spin organic polymers
Authors:Akihiro Ito  Haruhiro Ino  Kazuyoshi Tanaka
Institution:Department of Molecular Engineering, Graduate School of Engineering, Kyoto University, Nishikyo-ku, Kyoto 615-8510, Japan;Department of Chemistry, University of Florida, Gainesville, FL, USA
Abstract:Practical two-dimensional high-spin organic polymers are newly designed and the electronic structures are examined on the basis of the ab initio two-dimensional unrestricted Hartree–Fock crystal orbital (UHF-CO) method. The present polymers can be oxidized up to six electrons per unit cell, and it is predicted that the three-electron and six-electron oxidations per unit cell lead to the high-spin organic polymers having superdegenerate band structures originating from the characteristic non-bonding crystal orbital patterns.
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