Ab Initio Study of Confinement and Surface Effects in AlN Nanowires

2010 ◽  
Vol 114 (26) ◽  
pp. 11352-11357 ◽  
Author(s):  
K. Rezouali ◽  
M. A. Belkhir ◽  
J. B. Bai
Keyword(s):  
Ab Initio ◽  
Surface Effects ◽  
Ab Initio Study

Ab initio study of confinement and surface effects in hexagonal AlN nanotubes

2009 ◽  
Vol 45 (2) ◽  
pp. 305-309 ◽  
Author(s):  
Karim Rezouali ◽  
Mohamed Akli Belkhir ◽  
Abdeslam Houari ◽  
JinBo Bai
Keyword(s):  
Ab Initio ◽  
Surface Effects ◽  
Ab Initio Study

Surface effects on the magnetic properties of Co2FeAl(001): An ab initio study

2010 ◽  
Vol 322 (21) ◽  
pp. 3351-3354 ◽  
Author(s):  
X.G. Xu ◽  
D.L. Zhang ◽  
W. Wang ◽  
Y. Wu ◽  
Y.K. Wang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Surface Effects ◽  
Ab Initio Study

An ab initio study of the CH2O adsorption on the MgO (100) surface. Effects of replacing the active Mg2+ ion by different metallic cations

1997 ◽  
Vol 390 (1-3) ◽  
pp. 177-181 ◽  
Author(s):  
J. Oviedo ◽  
C.Jiménez Calzado ◽  
M.A.San Miguel ◽  
A. Márquez ◽  
J.Fernández Sanz
Keyword(s):  
Ab Initio ◽  
Surface Effects ◽  
Ab Initio Study ◽  
Metallic Cations

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
Sign in / Sign up

Export Citation Format

Share Document