First-Principles Calculation of 13C NMR Chemical Shifts of Infinite Single-Walled Carbon Nanotubes: New Data for Large-Diameter and Four-Helical Nanotubes

2008 ◽  
Vol 112 (42) ◽  
pp. 16417-16421 ◽  
Author(s):  
Lin Lai ◽  
Jing Lu ◽  
Wei Song ◽  
Ming Ni ◽  
Lu Wang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
13C Nmr ◽  
First Principles ◽  
Chemical Shifts ◽  
Large Diameter ◽  
Single Walled Carbon Nanotubes ◽  
First Principles Calculation ◽  
Single Walled Carbon ◽  
13C Nmr Chemical Shifts ◽  
Walled Carbon Nanotubes

Theoretical studies on structures, 13C NMR chemical shifts, aromaticity, and chemical reactivity of finite-length open-ended armchair single-walled carbon nanotubes

Nanoscale ◽  
2010 ◽  
Vol 2 (2) ◽  
pp. 254-261 ◽  
Author(s):  
Lei Vincent Liu ◽  
Wei Quan Tian ◽  
Ya Kun Chen ◽  
Yu Adam Zhang ◽  
Yan Alexander Wang
Keyword(s):  
Carbon Nanotubes ◽  
Finite Length ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Chemical Reactivity ◽  
Single Walled Carbon Nanotubes ◽  
Theoretical Studies ◽  
Single Walled Carbon ◽  
13C Nmr Chemical Shifts ◽  
Walled Carbon Nanotubes

Unraveling the 13C NMR Chemical Shifts in Single-Walled Carbon Nanotubes: Dependence on Diameter and Electronic Structure

2012 ◽  
Vol 134 (10) ◽  
pp. 4850-4856 ◽  
Author(s):  
Chaiwat Engtrakul ◽  
Veronica M. Irurzun ◽  
Erica L. Gjersing ◽  
Josh M. Holt ◽  
Brian A. Larsen ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Single Walled Carbon Nanotubes ◽  
Nmr Chemical Shifts ◽  
Single Walled Carbon ◽  
13C Nmr Chemical Shifts ◽  
Walled Carbon Nanotubes

DFT study of zigzag (n, 0) single-walled carbon nanotubes: 13C NMR chemical shifts

2016 ◽  
Vol 67 ◽  
pp. 14-19 ◽  
Author(s):  
Teobald Kupka ◽  
Michal Stachów ◽  
Leszek Stobiński ◽  
Jakub Kaminský
Keyword(s):  
Carbon Nanotubes ◽  
13C Nmr ◽  
Chemical Shifts ◽  
Single Walled Carbon Nanotubes ◽  
Dft Study ◽  
Nmr Chemical Shifts ◽  
Single Walled Carbon ◽  
13C Nmr Chemical Shifts ◽  
Walled Carbon Nanotubes

First-principles calculation on the conductance of a single 1,4-diisocyanatobenzene molecule with single-walled carbon nanotubes as the electrodes

2007 ◽  
Vol 126 (8) ◽  
pp. 084705 ◽  
Author(s):  
Zekan Qian ◽  
Shimin Hou ◽  
Jing Ning ◽  
Rui Li ◽  
Ziyong Shen ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Single Walled Carbon Nanotubes ◽  
First Principles Calculation ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

First-Principles Calculation of the Electronic Properties of Single-Walled Carbon Nanotubes under Torsions

2013 ◽  
Vol 1505 ◽  
Author(s):  
K. Mihara ◽  
K. Shintani
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Minimum Energy ◽  
Single Walled Carbon Nanotubes ◽  
First Principles Calculation ◽  
Single Walled Carbon ◽  
The Density Functional Theory ◽  
Walled Carbon Nanotubes

ABSTRACTThe structures and electronic properties of single-walled carbon nanotubes (SWNTs) under torsions are investigated using first-principles calculation based on the density functional theory. A SWNT of the chiral indices (5,0) is equilibrated under a torsion, and its equilibrium energy is obtained. It is revealed there is a structure having the minimum energy at a torsion of a specific angle of twist between 0 deg/Å and 1.88 deg/Å. Next, shear deformations corresponding to torsions imposed on the SWNTs of the chiral indices (5,0) and (5,1) are given to graphene sheets, and their energy band structures are calculated. It is concluded their band gaps decrease with the increase of the specific angle of twist.

Sign in / Sign up

Export Citation Format

Share Document