Electronic and transport properties of carbon nanotube peapods
Electronic and transport properties of carbon nanotube peapods
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碳纳米管豆荚的电子和输运特性
DOI：
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发表时间：
2003
期刊：
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通讯作者：
A. Rochefort
中科院分区：
文献类型：
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作者：
A. Rochefort
我们从理论上研究了C60(C60@CNT)包裹的金属和半导体纳米管豆荚的电学和电学性质与碳纳米管直径的关系。对于放热豆荚(碳纳米管直径>；11.8A)，仅观察到微小的变化，归因于纳米管壁的小结构变形。这些缺陷包括从碳纳米管到C60分子的电子电荷转移很小(小于0.10个电子)，以及C60轨道与碳纳米管轨道的混合不好。减小纳米管的直径会导致位于C60‘S之间的电荷密度略有增加。吸热型豆荚(CNT直径11.8A)的变化更为显著。我们观察到从C60到管内的大量电子电荷转移，电子输运特性和电子结构发生了剧烈的变化。从π-π相互作用和C60对称性破缺的角度对这些结果进行了讨论。
We theoretically studied the electronic and electrical properties of metallic and semiconducting nanotube peapods with encapsulated C 6 0 (C 6 0 @CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (the CNT diameter>11.8 A), only minor changes, ascribed to a small structural deformation of the nanotube walls, were observed. These include a small electron charge transfer (less than 0.10 electron) from the CNT to the C 6 0 molecules and a poor mixing of the C 6 0 orbitals with those of the CNT. Decreasing the diameter of the nanotube leads to a modest increase of the charge density located between the C 6 0 's. More significant changes are obtained for endothermic peapods (CNT diameter<11.8 A). We observe a large electron charge transfer from C 6 0 to the tube, and a drastic change in electron transport characteristics and electronic structure. These results are discussed in terms of π-π interaction and C 6 0 symmetry breaking.