Effect of the adsorption of oxygen on electronic structures and geometrical parameters of armchair single-wall carbon nanotubes: A density functional study

2009 ◽  
Vol 336 (1) ◽  
pp. 1-12 ◽  
Author(s):  
Amir Abbas Rafati ◽  
Seyed Majid Hashemianzadeh ◽  
Zabiollah Bolboli Nojini
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Geometrical Parameters ◽  
Density Functional Study ◽  
Single Wall Carbon

Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study

2005 ◽  
Vol 122 (21) ◽  
pp. 214710 ◽  
Author(s):  
Mirko Simeoni ◽  
Cinzia De Luca ◽  
Silvia Picozzi ◽  
Sandro Santucci ◽  
Bernard Delley
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Density Functional Study ◽  
Single Wall Carbon

Density functional study of the metallization of a linear carbon chain inside single wall carbon nanotubes

Carbon ◽  
2010 ◽  
Vol 48 (14) ◽  
pp. 4057-4062 ◽  
Author(s):  
A. Tapia ◽  
L. Aguilera ◽  
C. Cab ◽  
R.A. Medina-Esquivel ◽  
R. de Coss ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Carbon Chain ◽  
Functional Study ◽  
Single Wall Carbon Nanotubes ◽  
Density Functional Study ◽  
Single Wall Carbon ◽  
Linear Carbon Chain

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

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