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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 29, Number 2
BKCSDE 29(2)
February 20, 2008

Title	Toward an Accurate Self-interaction Binding Energy of Magic Cluster TiAu₄
Author	Young-Kyu Han, Jong Chan Kim, Jaehoon Jung, Ungsik Yu*
Keywords	TiAu₄, Binding energy, Dimeric interaction
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.
Page	305 - 308
Full Text	PDF

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