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Theoretical Characterization of Chiral Carbon Nanotube Encapsulating Ellipsoidal C70
Er-jun Kan*,Qiu-shi Yao
Author NameAffiliationE-mail
Er-jun Kan* Department of Applied Physics, and Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, Nanjing University of Science and Technology, Nanjing 210094, China ekan@njust.edu.cn 
Qiu-shi Yao Department of Applied Physics, and Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, Nanjing University of Science and Technology, Nanjing 210094, China  
Abstract:
The molecular orientation of ellipsoidal C70 in carbon nanotubes is carefully studied by first principles calculations. Using (14, 7) single-wall carbon nanotube (SWCNT) as a prototype material, we explored that the weak chemical interaction between SWCNT and C70 was the crucial factor to determine the molecular orientation. However, the small energy difference makes the distinguishment of two possible molecular orientations difficult. By simulating scanning tunneling microscope images and optical properties, we found that local electronic states sensitively depended on the molecular orientation of ellipsoidal C70, which provided a practical way of using scanning tunneling microscope to recognize the molecular orientation of ellipsoidal C70
Key words:  Electronic structure, Chiral carbon nanotube, Density functional theory
FundProject:
封装椭圆形C70的手性纳米管的理论表征
阚二军*,姚秋石
摘要:
应用第一性原理计算,研究了椭圆形的C70分子在碳纳米管中的可能取向.采用(14,7)单壁纳米管为原型材料,发现纳米管和C70分子的弱化学相互作用是决定分子取向的决定因素.通过模拟扫描隧道显微镜图像和计算光学性质,发现封装的椭圆体C70分子的局域电子结构敏感地依赖于分子取向
关键词:  电子结构,手性纳米管,密度泛函理论
DOI:10.1063/1674-0068/26/06/780-783
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