scholarly journals Singlet fission in chiral carbon nanotubes: Density functional theory based computation

2017 ◽  
Vol 147 (3) ◽  
pp. 034106 ◽  
Author(s):  
Andrei Kryjevski ◽  
Deyan Mihaylov ◽  
Brendan Gifford ◽  
Dmitri Kilin
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Singlet Fission ◽  
Functional Theory ◽  
Chiral Carbon

scholarly journals Electronic properties of Aluminum Doped Carbon Nanotubes with Stone Wales Defects: Density Functional Theory -=SUP=-*-=/SUP=-

2019 ◽  
Vol 61 (10) ◽  
pp. 1940
Author(s):  
Mazen Nairat ◽  
Jamal A. Talla
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Geometrical Structure ◽  
Al Doping ◽  
Functional Theory ◽  
Chiral Carbon ◽  
Wales Defect ◽  
Structural And Electronic Properties

AbstractAl-doped single wall carbon nanotube with Stone Wales defect was theoretically analyzed, two different orientations of chiral (8, 4) carbon nanotubes was doped among the joints of defective carbon rings. Density functional theory was implemented to study structural and electronic properties of Al-doped chiral carbon nanotubes. Doping bond lengths as well as their geometrical structure were determined at the different orientations. The electronic properties were also illustrated by evaluation band of the gap energies at each possible doping site. Our results indicated that not only Al-doping tune the band structure, but also dopant site played a crucial rule on manipulating physical properties of chiral carbon nanotubes.

Density-Functional Theory Studies of Step-Kinked Carbon Nanotubes

2011 ◽  
Vol 115 (10) ◽  
pp. 4235-4239 ◽  
Author(s):  
Xiaojun Wu ◽  
Rulong Zhou ◽  
Jinlong Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

A DFT-D study on the interaction between lactic acid and single-wall carbon nanotubes

RSC Advances ◽  
2015 ◽  
Vol 5 (118) ◽  
pp. 97724-97733 ◽  
Author(s):  
Alireza Najafi Chermahini ◽  
Abbas Teimouri ◽  
Hossein Farrokhpour
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Lactic Acid ◽  
Density Functional ◽  
Single Walled Carbon Nanotubes ◽  
Single Wall Carbon Nanotubes ◽  
Acid Molecule ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Density functional theory (DFT) was used to investigate the adsorption of lactic acid molecule on the surface of (4,4), (5,5), (6,6) and (7,7) single-walled carbon nanotubes (SWCNTs).

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