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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 14, Number 3
BKCSDE 14(3)
March 20, 1993 

The Electronic Structure and Chemical Bonding between Metal and Oxygen Atoms : Tl22-Based Copper Oxide Superconductors
Man Shick Son, U-Hyon Paek*
Using tight-binding molecular orbital methods for charged cluster models, we studied the electronic structrue and chemical bonding of thallium-oxygen and copper-oxygen atoms in Tl22-based copper oxide. The interaction between the s orbital of Tl atom and the px and py orbitals of O3eq atom in the Tl layers results in nonbonding. The interaction between the s orbital of Tl atom and the pz orbital of O2 and O3ax atoms in Ba and Tl layers results in antibonding. The interaction between the dz2 orbital of Cu atom and the pz orbital of O2 atom also results in antibonding. The Tl22-based copper oxide superconductors can be understood in terms of a local electron transfers from Cu layers to Tl layers along c-direction. The resulting electron transfers have the same patterns as those of YBa2Cu3O7 and YBa2Cu4O8 superconductors.
344 - 347
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