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Citation: Chen Xue-An, Chen Zhi-Fang, Fu Heng, Tang You-Qi, Ye Xue-Qi, Zhu Min-Hui. ELECTRONIC STATES OF THE Cu₃O₁₂^17- MODEL CLUSTER[J]. Acta Physico-Chimica Sinica, ;1990, 6(06): 641-644. doi: 10.3866/PKU.WHXB19900601 shu

ELECTRONIC STATES OF THE Cu₃O₁₂^17- MODEL CLUSTER

1.
Institute of Chemistry; Graduate School; Institute of Electronics; Academia Sinica

Received Date: 21 July 1990
Available Online: 15 December 1990

The Fenske-Hall molecular orbital calculations were performed on the model cluster Cu_3O_(12)~(17-). The calculated results revealed that the valence levels are mainly composed of Cu d and O p components, and the levels near E_f are predominately of O p nature. Oxidation removes the antibonding electrons from the Cu (1) d_(z~2-y~2) MO and strengthens the chain Cu(1)—O(1) and Cu(1)—O(4) bonds so that they have slightly larger overlap population than the plane Cu(2)—O(2) and Cu(2)—O(3) bonds. The oxidation beyond the Cu~(2+) state does not lead to Cu~(3+) but to O~- state so that the O(1) as well as O(4) ions have slightly smaller electron charge than the O(2) and O(3) ions. The holes introduced by doping reside primarily on the Cu—O chain with dominantly sigma O(4) 2p_z character.
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沈阳化工大学材料科学与工程学院沈阳 110142

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ELECTRONIC STATES OF THE Cu3O1217- MODEL CLUSTER

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ELECTRONIC STATES OF THE Cu₃O₁₂^17- MODEL CLUSTER