Strong metal-cage hybridization in endohedral La@C-82, Y@C-82 and Sc@C-82

作者：Lu J^*; Zhang XW; Zhao XG; Nagase S; Kobayashi K

来源：Chemical Physics Letters, 2000, 332(3-4): 219-224.

DOI：10.1016/S0009-2614(00)01274-4

Stimulated by the recent resonant photoelectron spectroscopy studies on La@C-82 who found a nonzero charge density localized on the La atom, local density functional calculations have been performed on La@C-82, Y@C-82 and Sc@C-82. In contrast to previous charge transfer model for La@C-82, Y@C-82 and d-electron localization model for Sc@C-82, strong hybridization between the La (Y, Sc) d valence orbitals and the cage orbitals have been found in our calculations. Through hybridization the unpaired electron is primarily delocalized on the cage but the occupied valence orbitals contain significant d character.

• 出版日期2000-12-22
• 单位北京大学; 北京应用物理与计算数学研究所