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本文采用分子动力学模拟方法研究了扶手型碳纳米管包裹Ni纳米线的复合结构, 主要讨论内部Ni纳米线的螺旋度和热稳定性.结果表明, Ni纳米线为多壳层螺旋结构, 各壳层是由多条Ni原子链螺旋而成,不同层的螺旋度不同,内层的螺旋度明显大于外层. 当每层的Ni原子链条数为3的整数倍时,其螺旋度最大. Ni纳米线的螺旋度与碳纳米管的管径相关,各层螺旋度的大小随管径的增加有明显的周期性变化. 碳纳米管对Ni纳米线有很好的保护作用,即使是高温对Ni纳米线的结构及螺旋度也影响很小. 相似文献
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In this paper,we quantitatively study the quantum diffusion in a bilateral doped chain,which is randomly doped on both sides.A tight binding approximation and quantum dynamics are used to calculate the three electronic characteristics:autocorrelation function C(t),the mean square displacement d(t) and the participation number P (E) in different doping situations.The results show that the quantum diffusion is more sensitive to the small ratio of doping than to the big one,there exists a critical doping ratio q 0,and C(t),d(t) and P (E) have different variation trends on different sides of q 0.For the self-doped chain,the doped atoms have tremendous influence on the central states of P (E),which causes the electronic states distributed in other energy bands to aggregate to the central band (E=0) and form quasi-mobility edges there.All of the doped systems experience an incomplete transition of metal-semiconductor-metal. 相似文献
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