An Effective Hamiltonian Study for the Binding Energies of Large Si Clusters (Si)n
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.
T. Oshiro et al., "An Effective Hamiltonian Study for the Binding Energies of Large Si Clusters (Si)n," Journal of the Korean Physical Society, vol. 29, no. 2, pp. 200-204, Korean Physical Society, Apr 1996.
The definitive version is available at http://dx.doi.org/10.3938/jkps.29.200
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© 1996 Korean Physical Society, All rights reserved.