scholarly journals Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations

2016 ◽  
Vol 120 (33) ◽  
pp. 18871-18877 ◽  
Author(s):  
Sangavi Pari ◽  
Abigail Cuéllar ◽  
Bryan M. Wong
Keyword(s):  
Carbon Nanotubes ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Large Scale ◽  
Structural And Electronic Properties

STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations

2021 ◽  
Author(s):  
Caio Vinícius Caetano ◽  
Silvete Guerini ◽  
Augusto César Azevedo Silva ◽  
Jaldyr de Jesus Gomes Varela Júnior
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Gallium Phosphide ◽  
Metallic State ◽  
Structural And Electronic Properties

Transition from semiconducting to metallic state in gallium phosphide nanotubes.

Structural and electronic properties of bent carbon nanotubes

1995 ◽  
Vol 245 (1) ◽  
pp. 85-89 ◽  
Author(s):  
Ph. Lambin ◽  
A. Fonseca ◽  
J.P. Vigneron ◽  
J.B. Nagy ◽  
A.A. Lucas
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Structural And Electronic Properties
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