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Electronic Structures of Icosahedral C60 and C60X (X=K, O and Cl) Clusters

Published online by Cambridge University Press:  28 February 2011

Susumu Saito
Susumu Saito*
Affiliation:
Fundamental Research Laboratories, NEC Corporation 34 Miyukigaoka, Tsukuba, Ibaraki 305, JAPAN
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Abstract

I report the electronic structures of “buckminsterfullerene”, C60 cluster with truncated-icosahedron geometry, and C60X where X is a foreign atom trapped at the center of the C60 cage (X=K, O, and Cl). The local-density approximation with Xα exchange-correlation potential is used. The obtained electronic structure of C60 has a rather large energy gap between the completely occupied highest-occupied state and the lowest-unoccupied state, in accord with previous calculations. In the case of C60K, a valence electron of an alkali-metal atom is found to transfer to the outer C60 surface. On the other hand, in C60O and C60Cl, 2p state of O and 3p state of Cl appear inside the energy gap of the pure C60 cluster. Such variety of results indicates great possibilities of C60X as constructing units of new materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 115
Copyright
Copyright © Materials Research Society 1991

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References

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