Flexural waves of carbon nanotubes based on generalized gradient elasticity

2011 ◽  
Vol 249 (1) ◽  
pp. 50-57 ◽  
Author(s):  
J. Shen ◽  
J.-X. Wu ◽  
J. Song ◽  
X.-F. Li ◽  
K.Y. Lee
Keyword(s):  
Carbon Nanotubes ◽  
Gradient Elasticity ◽  
Flexural Waves ◽  
Generalized Gradient

First-Principles Study of Interaction of Lithium Atoms with (3, 3) Carbon Nanotubes

2014 ◽  
Vol 687-691 ◽  
pp. 4311-4314 ◽  
Author(s):  
Shun Fu Xu ◽  
Ling Min Li
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Vacancy Defect ◽  
Single Wall Carbon Nanotubes ◽  
Generalized Gradient ◽  
Hydrogen Atoms ◽  
Functional Theory ◽  
Vacancy Defects ◽  
Adsorption Mechanisms

In this paper, we have employed first-principles calculations to investigate the adsorption mechanisms of one lithium atom on the sidewalls of 1/2/3 H-adsorbed indefective/defective (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. Our calculations are performed within density functional theory (DFT) under the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE).Our results show that the lithium atoms strongly binds to the H-adsorbed (3, 3) nanotube. Lithium atoms can chemically adsorb on (3, 3) nanotube with the vacancy defect (MVD) without any energy barrier. The lithium adsorption will enhance the electrical conductivity of the nanotube. Further more, the structure of the (3, 3) nanotube with the MVD and hydrogen atoms will become more stable after the three kinds of lithium adsorption.

scholarly journals Energetics and electronic structures of perylene confined in carbon nanotubes

2018 ◽  
Vol 5 (6) ◽  
pp. 180359 ◽  
Author(s):  
Yuya Nagasawa ◽  
Takeshi Koyama ◽  
Susumu Okada
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Conformation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Molecular Conformations ◽  
Generalized Gradient Approximation

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation.

INVESTIGATION OF SIZE EFFECTS ON STATIC RESPONSE OF SINGLE-WALLED CARBON NANOTUBES BASED ON STRAIN GRADIENT ELASTICITY

2012 ◽  
Vol 09 (02) ◽  
pp. 1240032 ◽  
Author(s):  
B. AKGÖZ ◽  
Ö. CİVALEK
Keyword(s):  
Carbon Nanotubes ◽  
Strain Gradient ◽  
Couple Stress ◽  
Gradient Elasticity ◽  
Single Walled Carbon Nanotubes ◽  
Stress And Strain ◽  
Strain Gradient Elasticity ◽  
Single Walled Carbon ◽  
Modified Couple Stress ◽  
Walled Carbon Nanotubes

This paper is concerned with the bending analysis of single-walled carbon nanotubes (CNT) based on modified couple stress and strain gradient elasticity theories and Euler–Bernoulli beam theory. The size effect is taken into consideration using the modified couple stress and strain gradient elasticity theories. The governing equations and boundary conditions are derived using the variational approach. Deflections of CNT are obtained and presented in graphical form. Results are presented to show the effect of small-scale effect on bending of CNT. It is the first time in the literature, analytical expression and their solutions for the bending analysis based on strain gradient elasticity and couple stress theories are given for CNT under uniformly distributed load and concentrated end load.

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