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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 2
BKCSDE 14(2)
February 20, 1993 

A Study on Ni-H, Pb-H, and Pt-H Systems by Cluster Orbital Method
Juhyeok Lee, Keun Woo Lee, Hojing Kim*
As an application of the cluster orbitals proposed previously, nickel-, palladium-, and platinum-hydrogen systems are studied. Density of states, projected density of states, HOMO levels, and stabilization energies are calculated and compared with those obtained by extended Huckel method for small clusters. These calculations are extended to large clusters to find the size dependence of several physical quantities. Reduced overlap populations are also calculated to clarify the charge transfer phenomena reported earlier. The calculated physical quantities show no dependence on the cluster size. It is also found that the charge transfer occurs due to the intrinsic character of palladium, not due to the edge effect which may be present in small clusters.
225 - 234
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