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One-Dimensional Scanning of Electronic Wavefunction in Carbon Nanotubes by Molecular Encapsulation
Gui Ye,Jun Li,Ming-sen Deng,Jun Jiang*
Author NameAffiliationE-mail
Gui Ye Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China  
Jun Li Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China  
Ming-sen Deng Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Normal Col-lege, Guiyang 550018, China  
Jun Jiang* Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China jiangj1@ustc.edu.cn 
Abstract:
On the basis of first-principles calculations, we have designed a novel type of molecular systems in which a single-walled carbon nanotube (SWNT) is encapsulated by acyclic CB[n]-type molecular container. The electronic structures and coherent electron transportation properties of the molecules were simulated at the density functional theory level. Due to the weak interactions between the inner SWNT and outer molecular container, the acyclic part can slide along the nanotube direction, which in turn effectively changes the electron tunneling ability through the SWNT. The dependences of tunneling conductance on the position of the acyclic container attached to the SWNT were examined, which reflect clearly a Bloch form distribution of molecular wavefunction along the nanotube direction. We thus proposes a convenient way to scan the one-dimensional electron wavefunction in carbon nanotubes.
Key words:  Single-walled carbon nanotube, Molecular container, One-dimensional electron wavefunction distribution, Density functional theory
FundProject:
基于碳纳米管分子封装的一维电子波函数扫描
叶贵,李军,邓民森,江俊*
摘要:
利用第一性原理,设计并研究了一类基于单臂碳纳米管的分子封装的分子体系.计算表明,半环葫芦脲类化合物可有效封装碳纳米管,引入微弱的分子间相互作用,对碳纳米管的电子态能级结构分布 仅带来微弱影响.半环葫芦脲分子与碳纳米管在管径方向的一维电子态波函数充分耦合,进而有效改变了一些前沿分子轨道的波函数在管径两头的分布以及相应的电子布居浓度.基于电子输运的模拟,发现半环葫芦脲分子在碳纳米管一维方向滑动时的某个电压下的电导变化可准确反映电子态波函数在相应分子导电通道上的一维分布信息.
关键词:  单臂碳纳米管,分子容器,一维电子波函数分布,密度泛函理论
DOI:DOI:10.1063/1674-0068/28/cjcp1506112
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