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

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.

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The ground and excited states of PtH and PtH+ by relativistic ab initio electronic structure calculations: A model study for hydrogen chemisorption on platinum surfaces and related photoemission properties

The Journal of Chemical Physics ◽

10.1063/1.446250 ◽

1983 ◽

Vol 79 (8) ◽

pp. 3851-3858 ◽

Cited By ~ 47

Author(s):

S. W. Wang ◽

Kenneth S. Pitzer

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Excited States ◽

Electronic Structure Calculations ◽

Hydrogen Chemisorption ◽

Model Study ◽

Platinum Surfaces ◽

Structure Calculations ◽

Ab Initio Electronic Structure

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

Electrochimica Acta ◽

10.1016/s0013-4686(99)00242-x ◽

1999 ◽

Vol 45 (4-5) ◽

pp. 639-644 ◽

Cited By ~ 14

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

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

Surface Science Letters ◽

10.1016/0167-2584(93)90827-6 ◽

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

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

MRS Proceedings ◽

10.1557/proc-441-521 ◽

1996 ◽

Vol 441 ◽

Cited By ~ 1

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.

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