Orientation of C₆₀ Molecules in M₃C₆₀ （M=K,Rb）

The mechanism of the orientational ordering of C₆₀ in M₃C₆₀ （M=K, Rb） is investigated in this paper.The effect of interactions between two C₆₀ molecules and C₆₀ molecule and its surrounding M⁺ ions on orientation of C₆₀ molecule is studied by use of the point charge model and Lennard-Jones potentials. The results show that the interactions between C₆₀ molecule and the M⁺ ions dominate the orientation of C₆₀ molecule, causing the C₆₀ molecules to adopt one of two standard orientations in the ground state.