Heterolytic Adsorption of H2on ZnO(101̄0) Surface:  An ab initio SPC Cluster Model Study

1999 ◽  
Vol 103 (14) ◽  
pp. 2689-2695 ◽  
Author(s):  
Xin Lü ◽  
Xin Xu ◽  
Nanqin Wang ◽  
Qianer Zhang ◽  
Masahiro Ehara ◽  
...  
Keyword(s):  
Ab Initio ◽  
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.

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

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

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

Cluster Model Study to the As2-Adsorption on GaAs(001)-Surfaces

1996 ◽  
Vol 441 ◽  
Author(s):  
T. Marek ◽  
H. P. Strunk ◽  
S. Kunsági-Máté ◽  
N. Mareka
Keyword(s):  
Total Energy ◽  
Ab Initio ◽  
Cluster Model ◽  
Symmetry Axis ◽  
Reaction Path ◽  
Ab Initio Methods ◽  
Gaas Crystal ◽  
Reasonable Time ◽  
Model Study ◽  
Atomic Surface

AbstractWe study by using ab-initio methods the adsorption of As2-molecules on a Gaterminated GaAs(001) surface. We represent the GaAs crystal by a Ga5As2H8 cluster, which is large enough to resemble the crystal but sufficiently small to be tractable in a computer in a reasonable time. We calculate the reaction path along the symmetry axis C2 of this cluster and obtain the reaction path by minimizing the total energy of the system (cluster plus molecule). In the calculated positions above the cluster we account for the possibility of the As2-molecule to rotate around the C2 symmetry axis and for a change in the distance between the As-atoms. As a main result we obtain that for heights above the (001) surface less than about 3.5A we find a clear influence of the discrete atomic surface structure on the reaction path of the As2-molecule.

Ab initio cluster model study of polymer–metal interactions

1997 ◽  
Vol 7 (2) ◽  
pp. 75-80 ◽  
Author(s):  
Mustafa Akbulut ◽  
Walter C. Ermler ◽  
Dilhan M. Kalyon
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Metal Interactions ◽  
Model Study ◽  
Polymer Metal

The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

1993 ◽  
Vol 177 (1) ◽  
pp. 61-67 ◽  
Author(s):  
A. Clotet ◽  
J.M. Ricart ◽  
J. Rubio ◽  
F. Illas
Keyword(s):  
Ab Initio ◽  
Cluster Model ◽  
Valence Bond
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