Atomic configurations of Pd atoms in PdAu(111) and PdAu(100) surface alloys: Ab initio density functional calculations

2009 ◽  
Vol 468 (4-6) ◽  
pp. 162-165 ◽  
Author(s):  
H.J. Gotsis ◽  
I. Rivalta ◽  
E. Sicilia ◽  
N. Russo
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Surface Alloys

THEORETICAL STUDY OF HYDROGEN BONDED CLUSTERS OF AMMONIA AND FULMINIC ACID

2008 ◽  
Vol 07 (02) ◽  
pp. 277-286 ◽  
Author(s):  
ABEDIEN ZABARDASTI ◽  
SAEID AMANI ◽  
MARYAM SALEHNASSAJ ◽  
ALI H. KIANFARD
Keyword(s):  
Ab Initio ◽  
Density Functional Calculations ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Study ◽  
Cooperative Effect ◽  
Stabilization Energy ◽  
Topological Parameters ◽  
Hydrogen Bonded

Ab initio and density functional calculations are used to analyze the interaction between a molecule of fulminic acid with one, two, three, and four molecules of ammonia along with a 2:2 complex at B3LYP/6-311++G(d, p) and MP2/6-311++G(d, p) computational levels. Cooperative effect (CE) in terms of stabilization energy of clusters is calculated and discussed as well. For the studied clusters, the CE is increased with increasing cluster size. Red shifts of H – C stretching frequency for complexes involving HCNO as H -donor are predicted. Atom in molecules is used to analyze the cooperative effect on topological parameters.

Ab Initio and Density Functional Calculations on Ethylene Glycol

1994 ◽  
Vol 98 (4) ◽  
pp. 1121-1128 ◽  
Author(s):  
Tetsuro Oie ◽  
Igor A. Topol ◽  
Stanley K. Burt
Keyword(s):  
Ethylene Glycol ◽  
Ab Initio ◽  
Density Functional Calculations ◽  
Density Functional

Band engineering and charge separation in the Mo1−xWxS2/TiO2heterostructure by alloying: first principle prediction

RSC Advances ◽  
2015 ◽  
Vol 5 (36) ◽  
pp. 28460-28466 ◽  
Author(s):  
M. Faraji ◽  
M. Sabzali ◽  
S. Yousefzadeh ◽  
N. Sarikhani ◽  
A. Ziashahabi ◽  
...  
Keyword(s):  
Boundary Conditions ◽  
Ab Initio ◽  
Electronic Properties ◽  
Charge Separation ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
First Principle ◽  
Band Engineering

The composition dependent electronic properties of the Mo1−xWxS2monolayer deposited over a TiO2(110) substrate were investigated based onab initiodensity functional calculations by applying periodic boundary conditions.

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