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Chin. Phys. B, 2012, Vol. 21(5): 057901    DOI: 10.1088/1674-1056/21/5/057901
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation

Jin Lei(靳磊)a), Fu Hong-Gang(付宏刚)a) b)†, Xie Ying(谢颖)b), and Yu Hai-Tao(于海涛)b)
a. School of Chemical Engineering and Technology, Harbin Institute of Technology, Harbin 150001, China;
b. Key Laboratory of Functional Inorganic Material Chemistry of Ministry of Education, Heilongjiang University, Harbin 150080, China
Abstract  The electronic structures and field emission properties of capped CNT55 systems with or without alkali metal atom adsorption were systematically investigated by density functional theory calculation. The results indicate that the adsorption of alkali metal on the center site of a CNT tip is energetically favorable. In addition, the adsorption energies increase with the introduction of the electric field. The excessive negative charges on CNT tips make electron emittance much easier and result in a decrease in work function. Furthermore, the inducing effect by positively charged alkali metal atoms can be reasonably considered as the dominant reason for the improvement in field emission properties.
Keywords:  field emission      density functional theory      carbon nanotube      alkali metal  
Received:  14 November 2011      Revised:  27 April 2012      Accepted manuscript online: 
PACS:  79.70.+q (Field emission, ionization, evaporation, and desorption)  
  31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))  
  61.48.De (Structure of carbon nanotubes, boron nanotubes, and other related systems)  
  71.20.Dg (Alkali and alkaline earth metals)  
Fund: Project supported by the Key Program of the National Natural Science Foundation of China (Grant Nos. 21031001 and U1034003), the National Natural Science Foundation of China (Grant Nos. 20971040 and 21173072), and the Cultivation Fund of the Key Scientific and Technical Innovation Project, Ministry of Education of China (Grant No. 708029)

Cite this article: 

Jin Lei(靳磊), Fu Hong-Gang(付宏刚), Xie Ying(谢颖), and Yu Hai-Tao(于海涛) Field emission properties of capped carbon nanotubes doped by alkali metals:a theoretical investigation 2012 Chin. Phys. B 21 057901

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