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	Geometry and electronic properties of single vacancies in achiral carbon nanotubes
	Wang, C. ; Wang, C. Y.
	2010-05-06 ; 2010-05-06
关键词	DEFECTS CONDUCTANCE IRRADIATION GRAPHITE ENERGY STATES Physics, Condensed Matter
中文摘要	An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated single vacancies and their related point defects for achiral, single-walled carbon nanotubes (SWNTs) using first-principles calculations. The structures around single vacancies undergo reconstruction without constraint, forming ground-stateor metastable-state structures. The 5-1DB and 3DB point defects can be formed in armchair CNTS, while the 5-1DB-P and 5-1DB-T point defects can be formed in zigzag CNTs. The related point defects can transform into each other under certain conditions. The formation energies of armchair CNTs change smoothly with the tube radius, while in the case of the 3DB defect, as the radius get larger, the formation energies tend towards a constant value.
语种	英语 ; 英语
出版者	SPRINGER ; NEW YORK ; 233 SPRING STREET, NEW YORK, NY 10013 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/15013]
专题	清华大学
推荐引用方式 GB/T 7714	Wang, C.,Wang, C. Y.. Geometry and electronic properties of single vacancies in achiral carbon nanotubes[J],2010, 2010.
APA	Wang, C.,&Wang, C. Y..(2010).Geometry and electronic properties of single vacancies in achiral carbon nanotubes..
MLA	Wang, C.,et al."Geometry and electronic properties of single vacancies in achiral carbon nanotubes".(2010).

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