Radial-breathing mode frequencies for single-walled carbon nanotubes of arbitrary chirality: First-principles calculations

2005 ◽  
Vol 72 (23) ◽  
Author(s):  
H. M. Lawler ◽  
D. Areshkin ◽  
J. W. Mintmire ◽  
C. T. White
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Radial Breathing Mode ◽  
First Principles Calculations ◽  
Breathing Mode ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Radial-breathing Mode Frequencies for Single-Walled Carbon Nanotubes of Arbitrary Chirality: First-Principles Calculations

2005 ◽  
Vol 899 ◽  
Author(s):  
Hadley Mark Lawler ◽  
D. Areshkin ◽  
J.W. Mintmire ◽  
C.T. White
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Experimental Studies ◽  
Single Walled Carbon Nanotubes ◽  
Radial Breathing Mode ◽  
First Principles Calculations ◽  
Breathing Mode ◽  
Single Walled Carbon ◽  
Bulk Graphite ◽  
Walled Carbon Nanotubes

AbstractFirst-principles calculations are performed for the radial-breathing mode of all 105 single-walled carbon nanotubes within the rolling-geometry diameter range of 0.4 to 1.4 nm. The diameter dependence of the frequencies is analyzed in some detail, and compared with measurable parameters of bulk graphite. The frequencies are compared with those available from other first-principles work, and experimental studies.

scholarly journals Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84155-84163 ◽  
Author(s):  
Divya Srivastava ◽  
Kari Laasonen
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
Dissociative Adsorption ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
Additional Charges ◽  
Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

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