Properties of small radius single-wall carbon nanotubes from first-principles calculations

We investigate boron and nitrogen substitutional doping single wall carbon nanotubes (SWCNTs) by first-principles calculations. The optimized geometres of boron and nitrogen substituted SWCNTs exhibit bamboo-like structures. Boron and nitrogen impurities form acceptor and donor states in semiconductor SWCNTs. The highest occupied molecular orbital (HOMO) indicates the trend of forming inter-tube bonds in doping SWCNTs. It may start a new way to form inter-tube bonds by doping in SWCNTs.

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First-principles calculations for the electronic band structures of small diameter single-wall carbon nanotubes

Physical Review B ◽

10.1103/physrevb.70.085403 ◽

2004 ◽

Vol 70 (8) ◽

Cited By ~ 112

Author(s):

V. Zólyomi ◽

J. Kürti

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Small Diameter ◽

Single Wall Carbon Nanotubes ◽

First Principles Calculations ◽

Band Structures ◽

Electronic Band ◽

Single Wall Carbon ◽

Electronic Band Structures

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First principles calculations for the electronic band structures of zone folding non-metallic single wall carbon nanotubes

10.1063/1.1812111 ◽

2004 ◽

Cited By ~ 1

Author(s):

Jenő Kürti

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Wall Carbon Nanotubes ◽

First Principles Calculations ◽

Band Structures ◽

Electronic Band ◽

Single Wall Carbon ◽

Zone Folding ◽

Electronic Band Structures

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First principles study on the boron–nitrogen domains segregated within (5,5) and (8,0) single-wall carbon nanotubes: Formation energy, electronic structure and reactivity

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.07.004 ◽

2012 ◽

Vol 996 ◽

pp. 11-20 ◽

Cited By ~ 12

Author(s):

Nabanita Saikia ◽

Ramesh C. Deka

Keyword(s):

Carbon Nanotubes ◽

Electronic Structure ◽

First Principles ◽

Formation Energy ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon ◽

First Principles Study ◽

Boron Nitrogen

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Vibrational Properties of Single-Wall Carbon Nanotubes: A First-Principles Study

Journal of Nanoscience and Nanotechnology ◽

10.1166/jnn.2007.716 ◽

2007 ◽

Vol 7 (6) ◽

pp. 1787-1792 ◽

Cited By ~ 14

Author(s):

Mousumi Upadhyay Kahaly ◽

UmeshV. Waghmare

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Wall Carbon Nanotubes ◽

Vibrational Properties ◽

Single Wall Carbon ◽

First Principles Study

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The effect of humidity on the adsorption of the hydrazine on single-wall carbon nanotubes: First-principles electronic structure calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2011.10.062 ◽

2011 ◽

Vol 518 ◽

pp. 93-98 ◽

Cited By ~ 10

Author(s):

M. Yu ◽

W.Q. Tian ◽

C.S. Jayanthi ◽

S.Y. Wu

Keyword(s):

Carbon Nanotubes ◽

Electronic Structure ◽

First Principles ◽

Electronic Structure Calculations ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon ◽

Structure Calculations

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Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

Physical Review B ◽

10.1103/physrevb.84.085437 ◽

2011 ◽

Vol 84 (8) ◽

Cited By ~ 13

Author(s):

Matus Milko ◽

Claudia Ambrosch-Draxl

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Organic Molecules ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon

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