Structural properties and buckling behavior of non-covalently functionalized single- and double-walled carbon nanotubes with pyrene-linked polyamide in aqueous environment using molecular dynamics simulations

2019 ◽  
Vol 131 ◽  
pp. 79-85 ◽  
Author(s):  
S. Ajori ◽  
H. Parsapour ◽  
R. Ansari
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Aqueous Environment ◽  
Buckling Behavior ◽  
Dynamics Simulations ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes

Li+ and Li Interactions with Carbon Nanocage Structures

2008 ◽  
Vol 8 (2) ◽  
pp. 675-678 ◽  
Author(s):  
Rengin Peköz ◽  
Şakir Erkoç
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Single Walled Carbon Nanotubes ◽  
Structural Deformations ◽  
Dynamics Simulations ◽  
Carbon Nanocage ◽  
Walled Carbon Nanotubes ◽  
Endohedral Doping

Molecular dynamics simulations have been carried out to explore the structural properties of Li and Li+ confined inside single-walled carbon nanotubes (SWCNTs) and fullerene molecules. C–Li, C–Li+, Li–Li and Li+–Li+ interactions have been represented by pair functions and parameterized for the corresponding interactions. C–C interactions have been modeled by Tersoff potential. Open-ended SWCNTs with various sizes and chirality, as well as fullerenes with various sizes have been considered in the simulations. C–Li interaction is stronger than that of C–Li+. Endohedral Li+ doping caused structural deformations in C60. It has been found that for both Li and Li+ cases endohedral doping is favorable with respect to exohedral doping. This result is valid for both fullerenes and nanotubes.

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