X@C60,Interaction,Non-bonding,"/> Investigation on Characteristics of Interaction and Bonding Nature in C<sub>60</sub> Cage of Endohedral Complexes X@C<sub>60</sub>

Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (09): 796-803.doi: 10.3866/PKU.WHXB19960905

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Investigation on Characteristics of Interaction and Bonding Nature in C60 Cage of Endohedral Complexes X@C60

Zhu Chuan-Bao,Yan Ji-Min   

  1. Institute of Chemistry,Academia Sinica,Beijing 100080
  • Received:1996-02-22 Revised:1996-05-06 Published:1996-09-15
  • Contact: Yan Ji-Min


 The energy variation during the formation of the titled endohedral complexes X@C60 (X=atoms of the Group IA or the Group VIIA), and the bonding nature and the variation character of the interaction in C60 cage all have been investigated from the viewpoint of intramolecular interaction. The results demonstrated that: ①the force field in C60 cage is of nearly spherical symmetry; ②the total interaction and its components vary regularly with the atomic numbers or redii, of X; ③all concerned endohedral atoms except for I, contribute considerably to the stabilities of X@C60 by way of the interaction between C60 cage and them; ④each X has a special energy minimum location in the cage, at or off the cage center, and this location is due to the resultant effect from the various interactions, but not to the formation of chemical bond between X and C60 cage; ⑤in essence, the interaction in C60 cage is of typical non-bonding characteristics, with ~90%electrostatic interaction and 10% repulsive and dispersive interactions. 

Key words: C60, Endohedral complex Interaction, X@C60')">Non-bonding">X@C60, Interaction, Non-bonding