A tight-binding model of a carbon nanotube interacting with TiO2 rutile (110) surface

2021 ◽  
Vol 543 ◽  
pp. 148722
Author(s):  
Tomasz Kostyrko
Keyword(s):  
Carbon Nanotube ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Tio2 Rutile

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.

scholarly journals Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model

AIP Advances ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 015127
Author(s):  
Qiuyuan Chen ◽  
Jiawei Chang ◽  
Lin Ma ◽  
Chenghan Li ◽  
Liangfei Duan ◽  
...  
Keyword(s):  
Tight Binding ◽  
Optoelectronic Properties ◽  
Tight Binding Model ◽  
Binding Model ◽  
One Dimensional

Investigating 3,4-bis(3-nitrofurazan-4-yl)furoxan detonation with a rapidly tuned density functional tight binding model

2021 ◽  
Vol 154 (16) ◽  
pp. 164115
Author(s):  
Rebecca K. Lindsey ◽  
Sorin Bastea ◽  
Nir Goldman ◽  
Laurence E. Fried
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model

Self-consistent tight binding model adapted for hydrocarbon systems

2005 ◽  
Vol 31 (8) ◽  
pp. 585-595 ◽  
Author(s):  
D. A. Areshkin ◽  
O. A. Shenderova ◽  
J. D. Schall ◽  
D. W. Brenner
Keyword(s):  
Tight Binding ◽  
Tight Binding Model ◽  
Binding Model ◽  
Self Consistent
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