采用Lennard-Jones原子间势研究（C60）N分子团簇的结构演化行为
- 新疆大学物理科学与技术学院,乌鲁木齐,830046
摘要: 采用描述原子间相互作用的Lennard-Jones势来描述C60分子间的相互作用，考虑了每个C60分子的一定位置取向，并采用最速下降法计算了IH，fcc，hcp，DH及SC五种典型结构满壳层（C60）N团簇（N〈2000）的能量．结果显示：当尺寸较小（N〈20）时，IH结构最稳定；当尺寸处于中等（50〈N〈300）时，HCP结构最稳定；当尺寸较大（300〈N〈2000）时，fcc结构最稳定．随着团簇尺寸的增大，IH，fee，hcp及DH四种典型结构的平均分子能量呈下降趋势，而SC结构发生畸变，表明所研究尺度内，（C60）N团簇处于SC结构不稳定，分子团簇低能结构还远未过渡到C60晶体．
Study of structure evolution of （C60）N clusters using Lennard-Jones atom-atom potential
- 新疆大学物理科学与技术学院,乌鲁木齐,830046
Keywords:
- C60团簇 /
- 取向 /
- 最速下降法 /
- 结构演化
Abstract: In this paper, we use the Lennard-Jones atom-atom potential to describe the interaction between C60 molecules in （C60） N clusters. Considering the orientation of each C60 molecule, we have calculated the energies of the closed-shell （C60） N （N 〈 2000） clusters under five typical structurues, i. e. , IH, fee, hep, DH and SC. Our results show that the IH structure is the most stable one in a small size （ N 〈 20 ） , and the HCP structure is the lowest-energy one in a medium size （50 〈 N 〈 300） , and the fcc structure is the most favorable one in a larger size （300 〈 N 〈 2000）. With cluster sizes increasing,the average molecular energies of （C60）N clusters decrease monotonically for the four typical structures of IH, fee, hcp and DH,but the average molecular energy changes irregularly for the SC structure which undergoes structural reconstruction,implying that the SC （C60）N clusters are unstable in the size range investigated, and the lowest-energy structures of those （C60） N clusters are still far from their crystal forms.
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