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    STUDIA CHEMIA - Issue no. 1 / 2005  
         
  Article:   STRUCTURAL, ENERGETIC AND ELECTRONIC PROPERTIES OF PURE/DOPED BN NANOTUBES.

Authors:  SIMONA RADA, IOAN SILAGHI-DUMITRESCU.
 
       
         
  Abstract:  The effects of chirality, length of tube, the influence of possible defects of atoms (due to deviations from the 1:1 stoechiometry or by the presence of other elements like aluminum or carbon) inside of single walled boron-nitride nanotubes on structural, energetic and electronic properties has been considered in this paper. The doping leads to thermodynamic instability of the armchair tubes. The chiral BN nanotubes can behave as a semiconductor or as an insulator depending on their chirality, diameter or length of tube whereas their analogues with armchair and zigzag geometry exhibit a constant band gap of 5-6eV.  
         
     
         
         
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