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Chinese Science Bulletin

, Volume 50, Issue 17, pp 1823–1828 | Cite as

First-principles study of the effects of Si doping on geometric and electronic structure of closed carbon nanotube

  • Zhou Junzhe
  • Wang Chongyu
Articles
  • 21 Downloads

Abstract

The effects of Si doping on geometric and electronic structure of closed carbon nanotube (CNT) are studied by, a first-principles method, DMol. It is found that the local density of states at the Fermi level (E F) increases due to the Si-doping and the non-occupied states above the EF go down toward the lower energy range under an external electronic field. In addition, due to the doping of Si, a sub-tip on the CNT cap is formed, which consisted of the Si atom and its neighbor C atoms. From these results it is concluded that Si-doping is beneficial to the CNT field emission properties.

Keywords

carbon nanotube doping electronic structure field emission 

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Copyright information

© Science in China Press 2005

Authors and Affiliations

  1. 1.Department of PhysicsTsinghua UniversityBeijingChina
  2. 2.International Centre for Materials PhysicsChinese Academy of SciencesShenyangChina

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