scholarly journals Collapsed carbon nanotubes: From nano to mesoscale via density functional theory-based tight-binding objective molecular modeling

Carbon ◽  
2019 ◽  
Vol 143 ◽  
pp. 786-792 ◽  
Author(s):  
Hao Xu ◽  
Grigorii Drozdov ◽  
Ben Hourahine ◽  
Jin Gyu Park ◽  
Rebekah Sweat ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Molecular Modeling ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory

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.

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.

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

Designing of diamino based esterases inhibitors; synthesis, characterization, density functional theory and molecular modeling

2019 ◽  
Vol 1195 ◽  
pp. 712-722 ◽  
Author(s):  
Muhammad Asam Raza ◽  
Kiran Fatima ◽  
Zenab Saqib ◽  
Jan K. Maurin ◽  
Armand Budzianowski
Keyword(s):  
Density Functional Theory ◽  
Molecular Modeling ◽  
Density Functional ◽  
Functional Theory
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