First-principles study of single atom adsorption on capped single-walled carbon nanotubes

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.04.157 ◽

2014 ◽

Vol 39 (19) ◽

pp. 10161-10168 ◽

Author(s):

Xiji Shao ◽

Haijun Luo ◽

Jianqiu Cai ◽

Changkun Dong

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Atom ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Band-gap formation in(n,0)single-walled carbon nanotubes(n=9,12,15,18): A first-principles study

Physical Review B ◽

10.1103/physrevb.72.073404 ◽

2005 ◽

Vol 72 (7) ◽

Author(s):

Takashi Miyake ◽

Susumu Saito

Keyword(s):

Carbon Nanotubes ◽

Band Gap ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Gap Formation ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Dopamine sensing by boron and nitrogen co-doped single-walled carbon nanotubes: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2018.12.137 ◽

2019 ◽

Vol 473 ◽

pp. 59-64 ◽

Author(s):

Chen-Hao Yeh ◽

Yung-Jou Hsiao ◽

Jyh-Chiang Jiang

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes ◽

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Physisorption of adenine DNA nucleosides on zigzag and armchair single-walled carbon nanotubes: A first-principles study

Physical Review B ◽

10.1103/physrevb.79.195419 ◽

2009 ◽

Vol 79 (19) ◽

Author(s):

Hongming Wang ◽

Arnout Ceulemans

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Stable geometries and magnetic properties of single-walled carbon nanotubes doped with3dtransition metals: A first-principles study

Physical Review B ◽

10.1103/physrevb.69.075414 ◽

2004 ◽

Vol 69 (7) ◽

Author(s):

Yosuke Yagi ◽

Tina M. Briere ◽

Marcel H. F. Sluiter ◽

Vijay Kumar ◽

Amir A. Farajian ◽

...

Keyword(s):

Carbon Nanotubes ◽

Magnetic Properties ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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First principles study on B/N pairs co-doping zigzag single-walled carbon nanotubes

Chemical Physics Letters ◽

10.1016/j.cplett.2016.04.081 ◽

2016 ◽

Vol 653 ◽

pp. 144-148 ◽

Author(s):

Xinhua Yao ◽

Kejing Li ◽

Jinqian Ye ◽

Qing Yi Shao

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Co Doping ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Fe3C cluster confined in single-walled carbon nanotubes: A first-principles study

Journal of Applied Physics ◽

10.1063/1.2975193 ◽

2008 ◽

Vol 104 (5) ◽

pp. 054310 ◽

Author(s):

Shijun Yuan ◽

Xueli Wang ◽

Pai Li ◽

Fashen Li ◽

Songliu Yuan

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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First-principles study of a hybrid carbon material: Imperfect fullerenes covalently bonded to defective single-walled carbon nanotubes

Physical Review B ◽

10.1103/physrevb.77.033415 ◽

2008 ◽

Vol 77 (3) ◽

Author(s):

Tiezhu Meng ◽

Chong-Yu Wang ◽

Shan-Ying Wang

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Carbon Material ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Covalently Bonded ◽

Walled Carbon Nanotubes ◽

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Deformation of single-walled carbon nanotubes by interaction with graphene: A first-principles study

Journal of Computational Chemistry ◽

10.1002/jcc.23844 ◽

2015 ◽

Vol 36 (10) ◽

pp. 717-722 ◽

Author(s):

Xiao Wang ◽

Juan Yang ◽

Ruoming Li ◽

Hong Jiang ◽

Yan Li

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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First principles study on desorption of chemisorbed hydrogen atoms from single-walled carbon nanotubes under external electric field

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2011.08.015 ◽

2011 ◽

Vol 36 (21) ◽

pp. 13645-13656 ◽

Author(s):

V.J. Surya ◽

K. Iyakutti ◽

H. Mizuseki ◽

Y. Kawazoe

Keyword(s):

Carbon Nanotubes ◽

Electric Field ◽

External Electric Field ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Hydrogen Atoms ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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High subthreshold field-emission current due to hydrogen adsorption in single-walled carbon nanotubes: A first-principles study

Applied Physics Letters ◽

10.1063/1.3275785 ◽

2009 ◽

Vol 95 (26) ◽

pp. 262102 ◽

Author(s):

Parham Yaghoobi ◽

Md. Kawsar Alam ◽

Konrad Walus ◽

Alireza Nojeh

Keyword(s):

Carbon Nanotubes ◽

Field Emission ◽

First Principles ◽

Hydrogen Adsorption ◽

Single Walled Carbon Nanotubes ◽

Emission Current ◽

Single Walled Carbon ◽

First Principles Study ◽

Field Emission Current ◽

Walled Carbon Nanotubes

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