Gallium doped in armchair and zigzag models of boron phosphide nanotubes (BPNTs): A NMR study

2012 ◽  
Vol 407 (18) ◽  
pp. 3717-3721 ◽  
Author(s):  
M. Rezaei-Sameti
Keyword(s):  
Boron Phosphide ◽  
Boron Phosphide Nanotubes ◽  
Nmr Study

A Computational NMR Study of Boron Phosphide Nanotubes

2010 ◽  
Vol 65 (10) ◽  
pp. 844-848 ◽  
Author(s):  
Mahmoud Mirzaei
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Tubular Structures ◽  
Chemical Shielding ◽  
Functional Theory ◽  
Boron Phosphide ◽  
Boron Phosphide Nanotubes ◽  
Nmr Study ◽  
Equivalent Layer

Structural properties of two representative (4,4) armchair and (6,0) zigzag boron phosphide nanotubes (BP-NTs) are studied by density functional theory (DFT) calculations. To this aim, both structures and also the equivalent layer-like structures are individually optimized; afterwards, the boron-11 and phosphorous-31 chemical shielding (CS) tensors are calculated in the optimized structures. The calculated energies indicate that tubular structures are stabilized and the CS tensors are divided into some layers based on equality of electronic properties in the structures. All computations are performed by Gaussian 98 program package.

Pure and carbon-doped boron phosphide (6,0) zigzag nanotube: A computational NMR study

2015 ◽  
Vol 477 ◽  
pp. 1-7
Author(s):  
S. Arshadi ◽  
A.R. Bekhradnia ◽  
F. Alipour ◽  
S. Abedini
Keyword(s):  
Carbon Doped ◽  
Boron Phosphide ◽  
Nmr Study

The Ge-doped (6,0) zigzag single-walled boron phosphide nanotubes: A computational study

2011 ◽  
Vol 972 (1-3) ◽  
pp. 14-19 ◽  
Author(s):  
Mohammad T. Baei ◽  
Masoumeh Moghimi ◽  
Parviz Torabi ◽  
Ali Varasteh Moradi
Keyword(s):  
Computational Study ◽  
Boron Phosphide ◽  
Boron Phosphide Nanotubes
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