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Your search keyword '"Katsuya Ueda"' showing total 2 results
Start Over Author "Katsuya Ueda" Publisher elsevier bv
2 results on '"Katsuya Ueda"'

1. Design of polymers with metallic properties: Substituted polyperylene and poly(p-phenylene)

Author

Shinji Takeda, Shozo Yamanaka, Katsuya Ueda, Kazuyoshi Tanaka, and Tokio Yamabe

Subjects
chemistry.chemical_classification, Materials science, Mechanical Engineering, Metals and Alloys, Polymer, Electronic structure, Electron, Self consistent, Condensed Matter Physics, Electronic, Optical and Magnetic Materials, Metal, Crystallography, chemistry, Mechanics of Materials, Poly(p-phenylene), visual_art, Polymer chemistry, Materials Chemistry, visual_art.visual_art_medium, Electronic band structure, Electronic properties
Abstract

A design of novel synthetic polymers possessing metallic properties is studied on the basis of the one-dimensional tight-binding self consistent field-crystal orbital (SCF-CO) method. The idea presented here is to utilize crossing π bands of polyperylene (PP) and poly(p-phenylene) (PPP) by controlling the number of π electrons in the polymer skeletons. It is suggested that nitrogen-substituted PP, nitrogen-substituted PPP and boron-substituted PPP can be candidates for showing intrinsic metallic properties.

Published
1987
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2. Electronic structures of polyacenacene and polyphenanthrophen anthrene. Design of one-dimensional graphite

Author

Kazuyoshi Tanaka, Katsuya Ueda, Tokio Yamabe, Katsushisa Ohzeki, Tsuneaki Koike, and Shizukuni Yata

Subjects
chemistry.chemical_classification, Optimized geometry, Band gap, Mechanical Engineering, Metals and Alloys, Sense (electronics), Electronic structure, Polymer, Self consistent, Condensed Matter Physics, Molecular physics, Electronic, Optical and Magnetic Materials, chemistry, Mechanics of Materials, Computational chemistry, Materials Chemistry, Point (geometry), Graphite
Abstract

The electronic structures of polyacenacene (PAA) and its geometrical isomer, polyphenanthrophenanthrene (PPhP) have been studied using the tight-binding SCF-CO (self consistent field-crystal orbital) method with respect to a design of one-dimensional (1D) graphite. The geometry of each polymer is optimized from the energetic point of view. It has been found that from the analysis of the electronic structure of its optimized geometry, PAA favours the structure without the carbon-carbon bond alternations, yielding no band gap. In this sense, PAA is a typical 1D-graphite. On the other hand, it is predicted that the magnitude of the band gap of PPhP in its optimized geometry is almost equal to that of trans -polyacetylene.

Published
1985
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