An Effective Hamiltonian Study for the Binding Energies of Large Si Clusters (Si)ₙ

Abstract

In view of the deficiency of information on large Si clusters, a computationally efficient effective Hamiltonian method for Si clusters (Si)n of large size is employed. The computed results of binding energies for large clusters, including the fullerene (soccer ball) structure of (Si)60, are quite encouraging in that the extrapolated value of the average binding energy from a linear least-squares fit is close to the observed bulk value of 4.6 eV. Magic numbers are also found to be close to the observed ones. From the present study of predicted magic numbers for (Si)n, we find that the Si clusters do not form tetrahedrally bonded structures even at sufficiently large clusters up to the size of n = 25 in (Si)n. It is also shown that the soccer-ball shaped buckminster fullerene structure of (Si)60 is unstable, indicating that the stable geometric configuration of such a large size cluster is no longer the cage structure seen in small clusters.

Department(s)

Physics

International Standard Serial Number (ISSN)

0374-4884

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1996 Korean Physical Society, All rights reserved.

Publication Date

01 Apr 1996

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