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

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.

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text