Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Modified Analytic Solutions of F.C.C. Metal Clusters

  • Juhyeok Lee (Department of Chemistry, Seoul National University) ;
  • Hojing Kim (Research Institute of Molecular Sciences, Seoul National University)
  • Published : 1993.10.20
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Abstract

By including the overlap integrals between atomic orbitals, the modified cluster orbitals for a metal cluster of face centered cubic lattice are found. The modified analytic solutions of the cluster are obtained from them with the assumption that the cluster orbitals with different state indices do not mix together. The physical properties-the HOMO levels and the unit electronic energies-of Ni, Pd, and Pt clusters of various size, calculated by the modified cluster orbital method, agree better with the results obtained by the Extended Huckel calculation than those of the previous(unmodified) cluster orbital method do. As a result, it is verified that the physical properties, at least those related to the energy levels, obtained by the Extended Huckel method may be reproduced by use of the modified cluster orbital method instead.

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References

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