物理学报2011，Vol.60Issue(7)：496-501,6.
采用Lennard-Jones原子间势研究（C60）N分子团簇的结构演化行为
Study of structure evolution of （C60）N clusters using Lennard-Jones atom-atom potential
摘要
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.关键词
C60团簇/取向/最速下降法/结构演化Key words
C60 cluster/orientation/the steepest-descent method/the structure evolution分类
数理科学引用本文复制引用
吴洋,段海明..采用Lennard-Jones原子间势研究（C60）N分子团簇的结构演化行为[J].物理学报,2011,60(7):496-501,6.基金项目
国家自然科学基金（批准号：10864005）,教育部留学回国人员科研启动基金资助的课题 （）
