Defect-induced chemisorption of nitrogen oxides on (10,0) single-walled carbon nanotubes: Insights from density functional calculations

The Journal of Chemical Physics ◽

10.1063/1.3226572 ◽

2009 ◽

Vol 131 (11) ◽

pp. 114706 ◽

Cited By ~ 16

Author(s):

Shaobin Tang ◽

Zexing Cao

Keyword(s):

Carbon Nanotubes ◽

Nitrogen Oxides ◽

Density Functional Calculations ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes.

ChemInform ◽

10.1002/chin.200450006 ◽

2004 ◽

Vol 35 (50) ◽

Author(s):

Eva Zurek ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations

Carbon ◽

10.1016/j.carbon.2005.10.016 ◽

2006 ◽

Vol 44 (5) ◽

pp. 939-947 ◽

Cited By ~ 141

Author(s):

Zhen Zhou ◽

Xueping Gao ◽

Jie Yan ◽

Deying Song

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Hydrogen Adsorption ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Doping Effects ◽

Walled Carbon Nanotubes

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Chemical Reactivity of Single-Walled Carbon Nanotubes to Amidogen from Density Functional Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp037055i ◽

2004 ◽

Vol 108 (28) ◽

pp. 9599-9603 ◽

Cited By ~ 29

Author(s):

Mingwen Zhao ◽

Yueyuan Xia ◽

James P. Lewis ◽

Liangmo Mei

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Reactivity ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density Functional Calculations of the13C NMR Chemical Shifts in (9,0) Single-Walled Carbon Nanotubes

Journal of the American Chemical Society ◽

10.1021/ja047941m ◽

2004 ◽

Vol 126 (40) ◽

pp. 13079-13088 ◽

Cited By ~ 126

Author(s):

Eva Zurek ◽

Jochen Autschbach

Keyword(s):

Carbon Nanotubes ◽

Density Functional Calculations ◽

Density Functional ◽

Chemical Shifts ◽

Single Walled Carbon Nanotubes ◽

Nmr Chemical Shifts ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study on Transition-Metal-Coated Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp7108253 ◽

2008 ◽

Vol 112 (25) ◽

pp. 9128-9132 ◽

Cited By ~ 15

Author(s):

Guo Wang ◽

Yuanhe Huang

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Density functional study of Al/N co-doped (10,0) zigzag single-walled carbon nanotubes as CO sensor

Computational Materials Science ◽

10.1016/j.commatsci.2013.10.021 ◽

2014 ◽

Vol 82 ◽

pp. 497-502 ◽

Cited By ~ 17

Author(s):

Masood Hamadanian ◽

Forough Kalantari Fotooh

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Co Sensor ◽

Walled Carbon Nanotubes ◽

Co Doped

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Density-functional-theory calculations of charged single-walled carbon nanotubes

Physical Review B ◽

10.1103/physrevb.66.115415 ◽

2002 ◽

Vol 66 (11) ◽

Cited By ~ 23

Author(s):

Ji Luo ◽

L.-M. Peng ◽

Z. Q. Xue ◽

J. L. Wu

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Single Walled Carbon Nanotubes ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments

Computational Materials Science ◽

10.1016/j.commatsci.2014.06.015 ◽

2014 ◽

Vol 93 ◽

pp. 15-21 ◽

Cited By ~ 5

Author(s):

Chao Zhang ◽

Fei Mao ◽

Jinxia Dai ◽

Feng-Shou Zhang

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Irradiation Effects ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Adsorption of M Species and M2 Dimers (M = Cu, Ag, and Au) on the Pristine and Defective Single-Walled Carbon Nanotubes: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp109098q ◽

2010 ◽

Vol 114 (49) ◽

pp. 21327-21337 ◽

Cited By ~ 8

Author(s):

Chan Inntam ◽

Jumras Limtrakul

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes

RSC Advances ◽

10.1039/c5ra19949b ◽

2015 ◽

Vol 5 (118) ◽

pp. 97724-97733 ◽

Cited By ~ 6

Author(s):

Alireza Najafi Chermahini ◽

Abbas Teimouri ◽

Hossein Farrokhpour

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Lactic Acid ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Single Wall Carbon Nanotubes ◽

Acid Molecule ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

Density functional theory (DFT) was used to investigate the adsorption of lactic acid molecule on the surface of (4,4), (5,5), (6,6) and (7,7) single-walled carbon nanotubes (SWCNTs).

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