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Interralation Between Hume-Rothery Mechanism, Hybridization and Covalent Bonds in Aluminum- and Boron-based Icrosahedral Approximants and Quasicrystals

Published online by Cambridge University Press:  17 March 2011

Kaoru Kimura ,
Kazuhiro Kirihara ,
Masaaki Fujumori ,
Takahiro Nakayama ,
Masaki Takata  and
Makoto Sakata
Kaoru Kimura
Affiliation:
Department of Advanced Materials Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, JAPAN
Kazuhiro Kirihara
Affiliation:
Department of Advanced Materials Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, JAPAN
Masaaki Fujumori
Affiliation:
Department of Advanced Materials Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, JAPAN
Takahiro Nakayama
Affiliation:
Department of Advanced Materials Science, University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, JAPAN
Masaki Takata
Affiliation:
Department of Applied Physics, Nagoya University, Furoh-cho, Senju-ku, Nagoya 464-0814, JAPAN
Makoto Sakata
Affiliation:
Department of Applied Physics, Nagoya University, Furoh-cho, Senju-ku, Nagoya 464-0814, JAPAN
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Abstract

Metallic-covalent bonding conversion in icosahedral clusters of Al and B by small changes of the structure was demonstrated by molecular orbital calculations. According to the electron density distribution obtained using the maximum entropy method and the Rietveld method, the bonding conversion phenomenon occurs even in cluster solids such as some Al- and B-based icosahedral approximant phases (Al12Re, α-AlMnSi, α-rhombohedral boron). The multiple-shell atomic structure, the electrical and optical conductivity are compared for metal doped β-rhombohedral boron and AlLiCu or AlPdRe icosahedral quasicrystal. Photoemission and electron energy loss spectroscopy investigations for V doped β-rhombohedral have been discussed. Conclusions are the following two. It is difficult to distinguish a Hume-Rothery, i.e. structure-induced, pseudogap, and a covalent bonding, i.e. hybridization, pseudogap for materials with a highly symmetric Brillouin zone and a strong potential for valence electrons. Because hybridization is necessary not only for covalent bonds but also for metallic ones, it is better to use the covalent bonding pseudogap than the hybridization pseudogap.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 643: Symposium K – Quasicrystals-Preparation, Properties, and Applications , 2000 , K16.5
Copyright
Copyright © Materials Research Society 2001

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