物理化学学报 >> 1990, Vol. 6 >> Issue (06): 641-644.doi: 10.3866/PKU.WHXB19900601

通讯    下一篇

Cu3O1217-模型簇的电子态

陈学安; 陈稚芳; 傅亨; 唐有祺; 叶学其; 朱敏慧   

  1. 中国科学院化学所; 中国科大研究生院; 中国科大研究生院电子所
  • 收稿日期:1990-07-21 修回日期:1990-08-20 发布日期:1990-12-15
  • 通讯作者: 叶学其

ELECTRONIC STATES OF THE Cu3O1217- MODEL CLUSTER

Chen Xue-An; Chen Zhi-Fang; Fu Heng; Tang You-Qi; Ye Xue-Qi; Zhu Min-Hui   

  1. Institute of Chemistry; Graduate School; Institute of Electronics; Academia Sinica
  • Received:1990-07-21 Revised:1990-08-20 Published:1990-12-15
  • Contact: Ye Xue-Qi

Abstract: 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.