摘要
碳纳米管和富勒烯作为同素异构体,在桥接后形成的器件会异于碳纳米管和富勒烯单独存在时的电子学特性。利用密度泛函理论对独立的富勒烯C40和碳纳米管的电子学特性予以说明,在这一基础上,利用B3LYP基组方法,对碳纳米管桥接富勒烯C40形成的分子器件的电子传输特性和态密度进行了理论研究,结论揭示了碳纳米管桥接富勒烯C40纳米器件既有导体的性质,又具备半导体的特性,符合纳米电子器件的量子化传输基本原理。
As the carbon allotropes, carbon nanotubes and fullerene molecules, their electrical characteristics are different from ones of the devices that a fullerene is bridged between carbon nanotubes. By using density functional theory, the electrical characteristics of the fullerene C40 and the carbon nanotube separately studied, theoretical study on the electron transmission properties and density of states of molecule devices formed by carbon nanotubes bridging fullerene C40 by applying the B3LYP basis set method is finished. The result shows that the nanodevices formed by carbon nanotubes bridging fullerene C40 have both the properties of conductors and semiconductors, which is coincident with the basic principle of nano device quantization transmission.
出处
《黑龙江大学工程学报》
2014年第1期69-73,共5页
Journal of Engineering of Heilongjiang University
基金
国家自然科学基金项目(61275094)
中央高校基础科研专项资金项目(JUSRP31005)
教育部学生创新培养项目(201210295075)
关键词
密度泛函
富勒烯C40
碳纳米管
态密度
传输谱
density functional theory
fullerene C40
carbon nanotube
density of state
transmission spectrum
