【摘要】 利用经典分子动力学方法,计算分析了纳米石墨带在单壁碳纳米管中的嵌入行为.结果表明,石墨带可以自发嵌入碳管内部,而石墨带边缘的悬键明显影响其在碳管中的嵌入过程和最终的嵌入结构.在嵌入过程中悬键会自行结合或与碳管端口碳原子的悬键结合以消除悬键,从而降低系统能量.悬键结合位置的随机性导致石墨带嵌入后的结构有多样性.更多还原

【Abstract】 Molecular dynamics( MD) simulations were performed to study interaction between the graphene nanoribbon( GNR) and single-wall carbon nanotube( SWCNT). We found that the process of GNRs encapsulating SWCNT is spontaneous. Those dangling bonds of GNR and ends of SWCNT are removed in random bonding ways for edge atoms of GNR and SWCNT during the process of GNR encapsulating so that GNR can display different configurations in SWCNT.更多还原