Localized Gaussian Type Orbital−Periodic Boundary Condition−Density Functional Theory Study of Infinite-Length Single-Walled Carbon Nanotubes with Various Tubular Diameters†

Houng-Wei Wang; Bo-Cheng Wang; Wen-Hao Chen; Michitoshi Hayashi

doi:10.1021/jp074107l

Localized Gaussian Type Orbital−Periodic Boundary Condition−Density Functional Theory Study of Infinite-Length Single-Walled Carbon Nanotubes with Various Tubular Diameters†

The Journal of Physical Chemistry A ◽

10.1021/jp074107l ◽

2008 ◽

Vol 112 (8) ◽

pp. 1783-1790 ◽

Cited By ~ 31

Author(s):

Houng-Wei Wang ◽

Bo-Cheng Wang ◽

Wen-Hao Chen ◽

Michitoshi Hayashi

Keyword(s):

Density Functional Theory ◽

Boundary Condition ◽

Periodic Boundary Condition ◽

Density Functional ◽

Periodic Boundary ◽

Single Walled Carbon Nanotubes ◽

Infinite Length ◽

Density Functional Theory Study ◽

Functional Theory ◽

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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Chemical Functionalization of Single-Walled Carbon Nanotubes (SWNTs) by Aryl Groups: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp8030607 ◽

2008 ◽

Vol 112 (34) ◽

pp. 13141-13149 ◽

Cited By ~ 28

Author(s):

Jing-xiang Zhao ◽

Yi-hong Ding

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chemical Functionalization ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Interaction between Glycine/Glycine Radicals and Intrinsic/Boron-Doped (8,0) Single-Walled Carbon Nanotubes: A Density Functional Theory Study

The Journal of Physical Chemistry B ◽

10.1021/jp804965x ◽

2008 ◽

Vol 112 (48) ◽

pp. 15442-15449 ◽

Cited By ~ 35

Author(s):

Wenming Sun ◽

Yuxiang Bu ◽

Yixuan Wang

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽

Boron Doped ◽

Walled Carbon Nanotubes

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$$\hbox {N}_{2}$$ N 2 adsorption on the inside and outside the single-walled carbon nanotubes by density functional theory study

Pramana ◽

10.1007/s12043-017-1498-5 ◽

2017 ◽

Vol 90 (1) ◽

Cited By ~ 2

Author(s):

Fahimeh Shojaie

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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Interaction between methanol and single-walled carbon nanotubes: Density functional theory study

Physica B Condensed Matter ◽

10.1016/j.physb.2011.01.020 ◽

2011 ◽

Vol 406 (6-7) ◽

pp. 1295-1299 ◽

Cited By ~ 14

Author(s):

M.D. Ganji ◽

M. Hesami ◽

M. Shokry ◽

S. Mahmoudi

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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Adsorption and Dissociation of Ammonia Borane Outside and Inside Single-Walled Carbon Nanotubes: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp2036026 ◽

2011 ◽

Vol 115 (25) ◽

pp. 12580-12585 ◽

Cited By ~ 5

Author(s):

Chenghua Sun ◽

Aijun Du ◽

Xiangdong Yao ◽

Sean C. Smith

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Ammonia Borane ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes ◽

Adsorption And Dissociation

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Interaction of Lactic Acid and Silicon-doped Single-walled Carbon Nanotubes: A Density Functional Theory Study

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201600809 ◽

2016 ◽

Vol 64 (3) ◽

pp. 250-260 ◽

Cited By ~ 1

Author(s):

Alireza Najafi Chermahini ◽

Abbas Teimouri

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Lactic Acid ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽

Silicon Doped ◽

Walled Carbon Nanotubes

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Density functional theory study of the hydrogen chemisorption of single-walled carbon nanotubes with carbon ad-dimer defect

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2010.09.015 ◽

2010 ◽

Vol 962 (1-3) ◽

pp. 62-67 ◽

Cited By ~ 7

Author(s):

Donglai Wang ◽

Caihong Zhao ◽

Guang Xin ◽

Dongyan Hou

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Chemisorption ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Sidewall fluorination and hydrogenation of single-walled carbon nanotubes: a density functional theory study

Frontiers of Physics in China ◽

10.1007/s11467-009-0051-5 ◽

2009 ◽

Vol 4 (3) ◽

pp. 393-397 ◽

Cited By ~ 1

Author(s):

Li-mei Yu ◽

Ji-jun Zhao ◽

Jie-shan Qiu ◽

Ce Hao ◽

Hai Wang

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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Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN4-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions

ACS Omega ◽

10.1021/acsomega.0c04727 ◽

2020 ◽

Author(s):

Anton V. Kuzmin ◽

Bagrat A. Shainyan

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Oxygen Reduction ◽

Electrocatalytic Activity ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Oxygen Reduction Reactions ◽

Walled Carbon Nanotubes

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