Ab initio study of Pd-decorated single-walled carbon nanotube with C-vacancy as CO sensor

2013 ◽  
Vol 25 (1) ◽  
pp. 9-19 ◽  
Author(s):  
Mehdi Yoosefian ◽  
Zahra Barzgari ◽  
Javad Yoosefian
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Co Sensor

Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study

2004 ◽  
Vol 303 (3) ◽  
pp. 265-270 ◽  
Author(s):  
Carolina Garau ◽  
Antonio Frontera ◽  
David Quiñonero ◽  
Antoni Costa ◽  
Pablo Ballester ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Carbon Nanotube Junctions

Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study

RSC Advances ◽  
2015 ◽  
Vol 5 (68) ◽  
pp. 55458-55467 ◽  
Author(s):  
Ping Lou
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio ◽  
Density Functional ◽  
Md Simulations ◽  
Hybrid Structures ◽  
Zigzag Edge ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon ◽  
Spin Polarized

Hybrid structures of a zigzag edge BN nanoribbon/single-walled carbon nanotube, have been studied via standard spin-polarized density functional theory (DFT) calculations as well as ab initio molecular dynamics (MD) simulations.

Energetic trends of single-walled carbon nanotube ab initio calculations

2006 ◽  
Vol 42 (5) ◽  
pp. 1819-1827 ◽  
Author(s):  
S. L. Lair ◽  
W. C. Herndon ◽  
L. E. Murr
Keyword(s):  
Carbon Nanotube ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Walled Carbon Nanotube ◽  
Single Walled Carbon
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