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

Matus Milko; Claudia Ambrosch-Draxl

doi:10.1103/physrevb.84.085437

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

10.1063/1.1812103 ◽

2004 ◽

Author(s):

Viktor Zólyomi

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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The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2014.05.066 ◽

2014 ◽

Vol 608 ◽

pp. 1-5 ◽

Cited By ~ 4

Author(s):

Wei Shen ◽

Feng Li ◽

Chang Liu ◽

Li-Chang Yin

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Wall Carbon Nanotubes ◽

First Principles Calculations ◽

Single Wall Carbon

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

10.14711/thesis-b803241 ◽

2003 ◽

Author(s):

Huijun Liu

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Small Radius ◽

Single Wall Carbon Nanotubes ◽

First Principles Calculations ◽

Single Wall Carbon

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First Principles Study of Work Functions of Single Wall Carbon Nanotubes

Physical Review Letters ◽

10.1103/physrevlett.94.236602 ◽

2005 ◽

Vol 94 (23) ◽

Cited By ~ 172

Author(s):

Bin Shan ◽

Kyeongjae Cho

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon ◽

First Principles Study ◽

Work Functions

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Catalytic effects of calcium and potassium on a curved char surface in fuel reburning: A first-principles study on the adsorption of nitric oxide on single-wall carbon nanotubes with metal decoration

Energy ◽

10.1016/j.energy.2017.02.129 ◽

2017 ◽

Vol 125 ◽

pp. 459-469 ◽

Cited By ~ 7

Author(s):

Lei Liu ◽

Jing Jin ◽

Fengxiao Hou ◽

Shengjuan Li ◽

Chang-Ha Lee

Keyword(s):

Nitric Oxide ◽

Carbon Nanotubes ◽

First Principles ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon ◽

First Principles Study ◽

Metal Decoration ◽

Catalytic Effects

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First-principles calculations of the radial breathing mode of single-wall carbon nanotubes

Physical Review B ◽

10.1103/physrevb.58.r8869 ◽

1998 ◽

Vol 58 (14) ◽

pp. R8869-R8872 ◽

Cited By ~ 263

Author(s):

J. Kürti ◽

G. Kresse ◽

H. Kuzmany

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Radial Breathing Mode ◽

Single Wall Carbon Nanotubes ◽

First Principles Calculations ◽

Breathing Mode ◽

Single Wall Carbon

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The Use of Single-Wall Carbon Nanotubes as Templates for Organic Molecules

10.1063/1.1514194 ◽

2002 ◽

Author(s):

T. G. Hedderman

Keyword(s):

Carbon Nanotubes ◽

Organic Molecules ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon

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