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The Properties of Silicon Clusters in Zeolite

Published online by Cambridge University Press:  10 February 2011

Shinya Muramatsu  and
Masahiko Hirao
Shinya Muramatsu
Affiliation:
Department of Chemical System Engineering, The University of Tokyo, Tokyo 113-8656, Japan
Masahiko Hirao
Affiliation:
Department of Chemical System Engineering, The University of Tokyo, Tokyo 113-8656, Japan
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Abstract

Nanometer-sized silicon clusters show photoluminescence, but some technique to embed them in bulk materials is needed to enable practical device applications. Thus we calculated the properties of silicon clusters in zeolite, whose framework constitutes cages as large as the clusters. We chose the hydrogenated silicon cluster Si10H16 embedded in dehydrated all-silica zeolite-A. We first performed molecular mechanics simulation to obtain a thermodynamically stable structure. The cluster was located near the center of the cage. Then we calculated the electronic structure and optical properties for this stable structure by density functional method. The absorption spectrum of this material was nearly equal to the superposition of the spectra of Si10H16 and zeolite-A, which indicates that the properties of silicon clusters are retained even in zeolite cages. These results suggest that silicon clusters in zeolite may have the potential to be used as optoelectronic materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 486: Symposium H – Materials & Devices for Silicon Based Optoelectronics , 1997 , 361
Copyright
Copyright © Materials Research Society 1998

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