摘要
1 Introduction C<sub>60</sub> crystal is a new form of pure, solid carbon and has been widely investigated. But until now, there still exists the ambiguity in its crystal structure. Early paper showed that C<sub>60</sub> molecules stack in a hexagonal close-packed （hcp） lattice with α=10.02A, c=16.36A, but other ones reported that C<sub>60</sub> crystal has a face-centred-cubic （foe） lattice with α=14.172,. Foc and hcp structures are both stable at room temperature, whereas from the energetic point of view, fcc structure is much stabler. Moreover, the differences in the
