Disiline-doped boron nitride nanotubes: A computational study

2014 ◽  
Vol 55 (4) ◽  
pp. 629-635 ◽  
Author(s):  
S. Arshadi ◽  
A. R. Bekhradnia ◽  
E. Mohammadi ◽  
A. Asghari
Keyword(s):  
Boron Nitride ◽  
Computational Study ◽  
Boron Nitride Nanotubes

Computational Study of Carbon-Doped Boron Nitride Nanotubes Loaded with Pd Atoms as Single-Atom Catalysts for Heck Reactions

2020 ◽  
Vol 3 (11) ◽  
pp. 10905-10913
Author(s):  
Ning Cao ◽  
Ning Wang ◽  
MaoFei Ran ◽  
Congmei Chen ◽  
Chengfa Jiang ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Computational Study ◽  
Boron Nitride Nanotubes ◽  
Single Atom ◽  
Heck Reactions ◽  
Carbon Doped

Influence of C-Doping on the B-11 and N-14 Quadrupole Coupling Constants in Boron-Nitride Nanotubes: A DFT Study

2007 ◽  
Vol 62 (1-2) ◽  
pp. 56-60 ◽  
Author(s):  
Mahmoud Mirzaei ◽  
Nasser L. Hadipour ◽  
Mohammad Reza Abolhassani
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Computational Study ◽  
Boron Nitride Nanotubes ◽  
Coupling Constants ◽  
Carbon Doping ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Quadrupole Coupling ◽  
C Doping

A computational study at the level of density functional theory (DFT) was carried out to investigate the influence of carbon doping (C-doping) on the 11B and 14N quadrupole coupling constants (CQ) in the (6,0) single-walled boron-nitride nanotube (BNNT). To this aim, a 10 Å length of BNNT consisting of 24 B atoms and 24 N atoms was selected where the end atoms are capped by hydrogen atoms. To follow the purpose, six C atoms were doped instead of three B and three N atoms as a central ring in the surface of the C-doped BNNT. The calculated CQ values for both optimized BNNT systems, raw and C-doped, reveal different electrostatic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered BNNT systems.

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