Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study

Ping Lou

doi:10.1039/c5ra08331a

Hybrid structures of a BN nanoribbon/single-walled carbon nanotube: ab initio study

RSC Advances ◽

10.1039/c5ra08331a ◽

2015 ◽

Vol 5 (68) ◽

pp. 55458-55467 ◽

Cited By ~ 6

Author(s):

Ping Lou

Keyword(s):

Carbon Nanotube ◽

Ab Initio ◽

Density Functional ◽

Md Simulations ◽

Hybrid Structures ◽

Zigzag Edge ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Spin Polarized

Hybrid structures of a zigzag edge BN nanoribbon/single-walled carbon nanotube, have been studied via standard spin-polarized density functional theory (DFT) calculations as well as ab initio molecular dynamics (MD) simulations.

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Ab initio density functional theory investigation of electronic properties of semiconducting single-walled carbon nanotube bundles

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.04.006 ◽

2008 ◽

Vol 40 (10) ◽

pp. 3055-3059 ◽

Cited By ~ 6

Author(s):

Rostam Moradian ◽

Somayeh Behzad ◽

Sam Azadi

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Ab Initio ◽

Electronic Properties ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Nanotube Bundles

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Interaction Between Alanine and Single-Walled Carbon Nanotube: A Density Functional Theory Study

10.1063/1.3605850 ◽

2011 ◽

Author(s):

M. Rajarajeswari ◽

K. Iyakutti ◽

Y. Kawazoe ◽

Alka B. Garg ◽

R. Mittal ◽

...

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2009.02.022 ◽

2009 ◽

Vol 41 (8) ◽

pp. 1373-1378 ◽

Cited By ~ 32

Author(s):

Rabee Khorrampour ◽

Mehdi D. Esrafili ◽

Nasser L. Hadipour

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Atomic Oxygen ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Methane adsorption on single-walled carbon nanotube: a density functional theory model

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01486-5 ◽

2002 ◽

Vol 352 (5-6) ◽

pp. 334-341 ◽

Cited By ~ 76

Author(s):

H. Tanaka ◽

M. El-Merraoui ◽

W.A. Steele ◽

K. Kaneko

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Theory Model ◽

Methane Adsorption ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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Magnetic Properties of Single-Walled Carbon Nanotube Terminated by Si Atoms: A Density Functional Theory Study

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.2738 ◽

2013 ◽

Vol 10 (3) ◽

pp. 587-590

Author(s):

Mahdi Sargolzaei ◽

Samara Keshavarz ◽

Mahdi Esmaeilzadeh

Keyword(s):

Density Functional Theory ◽

Magnetic Properties ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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N-doping direction-dependent electronic and mechanical properties of single-walled carbon nanotube (SWCNT) from a first-principles density functional theory (DFT) and MD-simulation

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2021.108111 ◽

2021 ◽

pp. 108111

Author(s):

Y.T. Singh ◽

P.K. Patra ◽

K.O. Obodo ◽

M. Musa Saad H.-E ◽

D.P. Rai

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Carbon Nanotube ◽

First Principles ◽

Density Functional ◽

Md Simulation ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

N Doping

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Hydrogen Adsorption Storage on Single-Walled Carbon Nanotube Arrays by a Combination of Classical Potential and Density Functional Theory

The Journal of Physical Chemistry B ◽

10.1021/jp034110e ◽

2003 ◽

Vol 107 (21) ◽

pp. 4942-4950 ◽

Cited By ~ 54

Author(s):

Xianren Zhang ◽

Dapeng Cao ◽

Jianfeng Chen

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Hydrogen Adsorption ◽

Nanotube Arrays ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Carbon Nanotube Arrays ◽

Classical Potential

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Density functional theory investigation of interaction of zigzag (7,0) single-walled carbon nanotube with Watson–Crick DNA base pairs

Chemical Physics Letters ◽

10.1016/j.cplett.2010.07.042 ◽

2010 ◽

Vol 496 (1-3) ◽

pp. 128-132 ◽

Cited By ~ 27

Author(s):

Manoj K. Shukla ◽

Madan Dubey ◽

Eugene Zakar ◽

Raju Namburu ◽

Jerzy Leszczynski

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Base Pairs ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Dna Base ◽

Dna Base Pairs

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The effect of solvents on formaldehyde adsorption performance on pristine and Pd doped on single-walled carbon nanotube using density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2016.11.027 ◽

2017 ◽

Vol 225 ◽

pp. 34-41 ◽

Cited By ~ 32

Author(s):

Mehdi Yoosefian ◽

Adeleh Mola ◽

Ebrahim Fooladi ◽

Saeid Ahmadzadeh

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Functional Theory ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

Adsorption Performance ◽

Effect Of Solvents ◽

Formaldehyde Adsorption

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Formation of Single-Walled Carbon Nanotube via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

Nano Letters ◽

10.1021/nl071613d ◽

2007 ◽

Vol 7 (11) ◽

pp. 3349-3354 ◽

Cited By ~ 20

Author(s):

A. J. Du ◽

Sean C. Smith ◽

G. Q. Lu

Keyword(s):

Carbon Nanotube ◽

Ab Initio ◽

Density Functional Calculations ◽

Density Functional ◽

Graphene Nanoribbons ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon

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