The bonding mechanism of NO to Cu(111) An ab initio molecular orbital cluster model study

1993 ◽  
Vol 280 (3) ◽  
pp. A148
Author(s):  
M. Fernández-García ◽  
J.C. Conesa ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Cluster Model ◽  
Bonding Mechanism ◽  
Model Study

Molecular orbital cluster model study of bonding and vibrations of CO adsorbed on MgO surface

1992 ◽  
Vol 42 (5) ◽  
pp. 1115-1139 ◽  
Author(s):  
Gianfranco Pacchioni ◽  
Giuseppe Cogliandro ◽  
Paul S. Bagus
Keyword(s):  
Molecular Orbital ◽  
Cluster Model ◽  
Model Study ◽  
Mgo Surface

Molecular orbital cluster model study of Cu(001)/Cl

1984 ◽  
Vol 138 (1) ◽  
pp. L142-L146 ◽  
Author(s):  
Bernard C. Laskowski ◽  
Paul S. Bagus
Keyword(s):  
Molecular Orbital ◽  
Cluster Model ◽  
Model Study

Cluster Model Study of the Incorporation Process of Excess Arsenic into Interstitial Positions of the GaAs Lattice

1999 ◽  
Vol 584 ◽  
Author(s):  
T. Marek ◽  
S. Kunsági-Máté ◽  
H. P. Strunk
Keyword(s):  
Ab Initio ◽  
Ab Initio Calculation ◽  
Cluster Model ◽  
Quantum Mechanical ◽  
Calculation Methods ◽  
Interstitial Position ◽  
Model Study ◽  
Bonding Length

AbstractWe study an As2 molecule approaching a planar, non-reconstructed, As terminated GaAs(001) surface by using a suitable cluster and quantum mechanical ab-initio calculation methods. During our calculations the As2 molecule is always oriented perpendicularly to the surface and its bonding length may vary. We find a metastable position below the growing surface which facilitates the incorporation of the leading As atom into an interstitial position of the crystal during growth. We give a first model for this incorporation process.

Molecular orbital cluster model study of Cu(001)/Cl

1984 ◽  
Vol 138 (1) ◽  
pp. L142-L146 ◽  
Author(s):  
Bernard C. Laskowski ◽  
Paul S. Bagus
Keyword(s):  
Molecular Orbital ◽  
Cluster Model ◽  
Model Study

Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100)

1999 ◽  
Vol 45 (4-5) ◽  
pp. 639-644 ◽  
Author(s):  
Daniel Curulla ◽  
Anna Clotet ◽  
Josep M Ricart ◽  
Francesc Illas
Keyword(s):  
Electric Field ◽  
Ab Initio ◽  
Cluster Model ◽  
Electric Field Effects ◽  
Field Effects ◽  
Model Study

Ab Initio Cluster Model Study of the Chemisorption of CO on Low-Index Platinum Surfaces

1999 ◽  
Vol 103 (25) ◽  
pp. 5246-5255 ◽  
Author(s):  
Daniel Curulla ◽  
Anna Clotet ◽  
Josep M. Ricart ◽  
Francesc Illas
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Model Study ◽  
Platinum Surfaces
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