Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Toward an Accurate Self-interaction Binding Energy of Magic Cluster TiAu_4

  • Han, Young-Kyu (Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd.) ;
  • Kim, Jong-Chan (Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd.) ;
  • Jung, Jae-Hoon (Computational Chemistry Laboratory, Corporate R&D, LG Chem, Ltd.) ;
  • Yu, Ung-Sik (Gachon University of Medicine and Science)
  • Published : 2008.02.20
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Abstract

We performed coupled-cluster calculations to determine the intermolecular interaction energy between two TiAu4 clusters. Our ab initio calculations predict that the binding energy is 2.89 eV, which is somewhat larger than the known binding energy of 2.0 eV for TiH4-TiH4. The intermolecular binding energy is relatively high, despite TiAu4 having all the attributes of a magic cluster. The favorable orbital interaction between occupied Au(6s) and unoccupied Ti(3d) orbitals leads to the strong dimeric interaction for TiAu4-TiAu4.

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References

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