M_3C_(60)(M=K,Rb)中C_(60)分子的取向机制研究

Orientation of C60 Molecules in M3C60 (M=K,Rb)

研究Ｍ３Ｃ６０（Ｍ＝Ｋ，Ｒｂ）中Ｃ６０分子的取向机制，利用点电荷模型和Ｌｅｎｎａｒｄ－Ｊｏｎｅｓ势考察了Ｍ＋－Ｃ６０和Ｃ６０－Ｃ６０之间的相互作用对Ｃ６０分子取向的影响。结果表明：Ｍ＋－Ｃ２０之间的相互作用对Ｃ６０分子的取向起决定作用，而使得Ｃ６０分子的基态取向为两个标准取向之一。

The mechanism of the orientational ordering of C60 in M3C60 (M=K, Rb) is investigated in this paper.The effect of interactions between two C60 molecules and C60 molecule and its surrounding M+ ions on orientation of C60 molecule is studied by use of the point charge model and Lennard-Jones potentials. The results show that the interactions between C60 molecule and the M+ ions dominate the orientation of C60 molecule, causing the C60 molecules to adopt one of two standard orientations in the ground state.