scholarly journals Density functional theory and tight binding-based dynamical studies of carbon metal systems of relevance to carbon nanotube growth

Nano Research ◽  
2009 ◽  
Vol 2 (10) ◽  
pp. 774-782 ◽  
Author(s):  
Kim Bolton ◽  
Anders Börjesson ◽  
Wuming Zhu ◽  
Hakim Amara ◽  
Christophe Bichara
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth

How does an amalgamated Ni cathode affect carbon nanotube growth? A density functional theory study

RSC Advances ◽  
2016 ◽  
Vol 6 (32) ◽  
pp. 27191-27196 ◽  
Author(s):  
Gangotri Dey ◽  
Jiawen Ren ◽  
Tarek El-Ghazawi ◽  
Stuart Licht
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Dft Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Carbon Nanotube Growth ◽  
Nanotube Growth

This is a Density Functional Theory (DFT) study on the influence of an alloying mixture of Ni–Zn catalysts on carbon nanotube, CNT, growth.

scholarly journals Theoretical Studies of the Stone-Wales Defect in C36 Fullerene Embedded inside Zigzag Carbon Nanotube

2016 ◽  
Vol 2016 ◽  
pp. 1-4 ◽  
Author(s):  
Konstantin S. Grishakov ◽  
Konstantin P. Katin ◽  
Mikhail M. Maslov
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Activation Barrier ◽  
Tight Binding ◽  
Theoretical Studies ◽  
Tight Binding Model ◽  
Binding Model ◽  
Functional Theory ◽  
Wales Defect

We apply density functional theory at PBE/6-311G(d) level as well as nonorthogonal tight-binding model to study the Stone-Wales transformation in C36 fullerene embedded inside the (14,0) zigzag carbon nanotube. We optimize geometries of two different isomers with the D2d and the D6h symmetries and the transition state dividing them. The mechanism of Stone-Wales transformation from D2d to D6h symmetry for the encapsulated C36 is calculated to be the same as for the isolated one. It is found that the outer carbon wall significantly stabilizes the D6h isomer. However, carbon nanotube reduces the activation barrier of Stone-Wales rearrangement by 0.4 eV compared with the corresponding value for the isolated C36.

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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