Bulletin of the Korean Chemical Society

  • 제14권1호
  • /
  • Pages.63-71
  • /
  • 1993
  • /
  • 0253-2964(pISSN)
  • /
  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Analytic Solutions of Finite F.C.C. Metal Clusters with Cluster Orbitals

  • Juhyeok Lee (Department of Chemistry, Seoul National University) ;
  • Geun Ha Ryu (Department of Chemistry, Seoul National University) ;
  • Hojing Kim (Research Institute of Molecular Sciences, Seoul National University)
  • 발행 : 1993.02.20
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초록

By use of cluster orbitals, analytic solutions of finite face-centered cubic clusters are obtained. Taking interactions between up to the second nearest neighbors into account, the forms of all the elements of the Hamiltonian matrix are found explicitly within Huckel approximation. By adopting $D_{2k}$ point group to the cluster, the matrix is simplified. We assume that the cluster orbitals can mix together only when their state indices are indentical. It is then possible to calculate various physical properties of face-centered cubic metal clusters and example are shown for palladium clusters. The results show that density of states and projected density of states are similar, qualitatively, with those obtained by extended Huckel calculation.

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참고문헌

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