Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations

2012 ◽  
Vol 33 (6) ◽  
pp. 652-658 ◽  
Author(s):  
M. Kaukonen ◽  
A. Gulans ◽  
P. Havu ◽  
E. Kauppinen
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Mechanics ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Small Diameter ◽  
Lennard Jones

scholarly journals Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2 and NO on open shell Ag11–13+ clusters by means of self-consistent van der Waals density functional calculations

2019 ◽  
Vol 21 (45) ◽  
pp. 25158-25174
Author(s):  
Eva M. Fernández ◽  
Luis C. Balbás
Keyword(s):  
Small Molecules ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Open Shell ◽  
Self Consistent

Electronic and structural odd-even effects in the adsorption of small molecules on open shell silver cationic clusters have been rationalized.

Dynamic core hole screening in small-diameter conducting carbon nanotubes: A cluster density functional study

2013 ◽  
Vol 543 ◽  
pp. 41-47 ◽  
Author(s):  
A. Sindona ◽  
F. Naccarato ◽  
M. Pisarra ◽  
P. Riccardi ◽  
G. Falcone
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Small Diameter ◽  
Functional Study ◽  
Core Hole ◽  
Density Functional Study ◽  
Cluster Density

Gan Nanotubes

1998 ◽  
Vol 537 ◽  
Author(s):  
Seung Mi Lee ◽  
Young Hee Lee ◽  
Yong Gyoo Hwang ◽  
J. Eisner ◽  
Dirk Porezag ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Formation Mechanism ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Intermediate Phase ◽  
Tube Growth ◽  
The Stability

AbstractWe perform parametrized density-functional calculations to predict the stability and formation mechanism of GaN nanotubes. Strain energies of GaN nanotubes are comparable to those of carbon nanotubes, suggesting the possibility for the formation of GaN nanotubes. We note that an intermediate phase with [4,6,10] polygons exist at armchair tube edge, which may play as a nucleation seed of further tube growth.

scholarly journals Electric field tunable band-gap crossover in black(blue) phosphorus/g-ZnO van der Waals heterostructures

RSC Advances ◽  
2017 ◽  
Vol 7 (55) ◽  
pp. 34584-34590 ◽  
Author(s):  
Wei Zhang ◽  
Lifa Zhang
Keyword(s):  
Zinc Oxide ◽  
Optical Properties ◽  
Electric Field ◽  
Band Gap ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Heterostructures ◽  
Hybrid Density Functional ◽  
Tunable Band Gap

Using hybrid density functional calculations, we studied the electronic and optical properties of graphitic zinc oxide (g-ZnO) and phosphorene van der Waals (vdW) heterostructures.

Sign in / Sign up

Export Citation Format

Share Document