Carbon Doping of Defect Sites in Stone–Wales Defective Boron-nitride Nanotubes: A Density Functional Theory Study

2013 ◽  
Vol 24 (3) ◽  
pp. 865-879 ◽  
Author(s):  
Maryam Anafcheh ◽  
Reza Ghafouri
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Carbon Doping ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Defect Sites

AN EFFICIENT CRITERION FOR THE FORMATION ENERGIES AND REACTIVITIES OF DEFECTS IN CNTs AND BNNTs

2008 ◽  
Vol 07 (04) ◽  
pp. 681-695 ◽  
Author(s):  
JUNQIAN LI ◽  
YONG CHEN ◽  
LINGANG CHEN
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Binding Energies ◽  
Functional Theory ◽  
Defect Sites ◽  
Theoretical Predictions ◽  
Formation Energies

Directional curvature KD, was proposed as a simple and efficient criterion for the formation energies and reactivities of defects in carbon and boron nitride nanotubes. Using the periodic density functional theory, the formation energies of Stone–Wales (SW) and divacancy (DV) defects in their armchair (5,5) and zigzag (10,0) nanotubes, as well as the binding energies of the O atom adducts on these defect sites are calculated. These calculated results are found to fit well with the theoretical predictions by the directional curvature KD.

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