Ab initio study of energy band structures of GaAs nanoclusters

2009 ◽  
Vol 94 (9) ◽  
pp. 092110 ◽  
Author(s):  
J. Jiang ◽  
B. Gao ◽  
T.-T. Han ◽  
Y. Fu
Keyword(s):  
Ab Initio ◽  
Energy Band ◽  
Ab Initio Study ◽  
Band Structures

Ab initio study of energy-band modulation in graphene-based two-dimensional layered superlattices

2012 ◽  
Vol 22 (45) ◽  
pp. 23821 ◽  
Author(s):  
Yang Xu ◽  
Yunlong Liu ◽  
Huabin Chen ◽  
Xiao Lin ◽  
Shisheng Lin ◽  
...  
Keyword(s):  
Ab Initio ◽  
Energy Band ◽  
Two Dimensional ◽  
Ab Initio Study

Ab-initio Study of Electronic Band Structures of CdBAs[sub 2] (B = Si, Ge and Sn) Chalcopyrite Compounds

2011 ◽  
Author(s):  
Hardev Singh ◽  
Mukhtiyar Singh ◽  
Manish K. Kashyap ◽  
S. K. Tripathi ◽  
Keya Dharamvir ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

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

Ab initio study of pentacene on Au(001) surface

2005 ◽  
Vol 589 (1-3) ◽  
pp. 8-18 ◽  
Author(s):  
Kyuho Lee ◽  
Jaejun Yu
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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