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采用分子动力学模拟方法研究单壁碳纳米管在石墨基底上的运动.首先碳纳米管在基底弛豫至平衡状态,然后对其施加一固定外力,撤去外力后,碳纳米管在基底上逐渐减速至停止.为了研究管径、手性角对运动方式的影响,本文选择了C(10,10),C(10,9),C(10,8),C(10,5),C(10,0),C(8,8)六种单壁碳纳米管进行模拟.结果表明,碳纳米管在石墨基底上的运动方式由手性角决定,与管径无关.手性角等于30°时,碳纳米管与石墨基底之间为公度结构,碳纳米管的运动出现周期性的滑动和翻滚现象;手性角大于28·3°小于30°时,碳纳米管一边向前滑动一边滚动;手性角小于26·3°时,碳纳米管在基底上滑动.碳纳米管的手性角决定了它与石墨基底接触界面的微观构型,从而决定了碳纳米管的运动方式.
The molecular dynamics simulations were used to study the movement of single-walled carbon nanotubes on a graphite substrate.First, the carbon nanotubes were relaxed to a balanced state on the substrate, and then a fixed external force was applied to the carbon nanotubes. After removing the external force, Slow down to stop.In order to study the influence of diameter and chiral angle on the movement mode, we choose C (10,10), C (10,9), C (10,8), C (10,5), C (10,0) and C (8,8). The results show that the mode of motion of carbon nanotubes on the graphite substrate is determined by the chiral angle, which is independent of the diameter. The chiral angle is equal to 30 °, the carbon nanotubes and the graphite substrate between the public structure, the movement of carbon nanotubes periodic sliding and rolling phenomena; chiral angle greater than 28 · 3 ° is less than 30 °, while carbon nanotubes forward Sliding while rolling; when the chiral angle is less than 26 · 3 °, the carbon nanotubes slide on the substrate.The chiral angle of the carbon nanotubes determines the microscopic configuration of the contact interface with the graphite substrate, which determines the movement of the carbon nanotubes the way.