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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 1
BKCSDE 12(1)
January 20, 1991 

The Approximate Electronic Solutions in a Closed Form, for f.c.c., b.c.c. and h.c.p. Clusters
Gean-Ha Ryu, Hojing Kim*
A cluster made of NA, NB and NC atoms in the x, y and z directions respectively, is treated with Huckel method. We obtain the approximate expressions for the eigenvalues and eigenvectors of f.c.c., b.c.c. and h.c.p. clusters in closed forms. The maximum and minimum values of the band so obtained converge to those derived from the Bloch sum in the limit of infinite extension. For a small cluster (of 9 X 9 X 5 atoms, for instance), LDOS from the analytical (approximate) solution manifests better agreement at the surface, than inside the bulk.
39 - 47
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