BULK CONTRIBUTIONS TO THE PHOTOEMISSION SPECTRA OF CHEMISORBED HYDROGEN ON THE Si(111)-(7 × 7) SURFACE: A THEORETICAL STUDY

1997 ◽  
Vol 04 (01) ◽  
pp. 53-58 ◽  
Author(s):  
LOUISE STAUFFER ◽  
CHRISTIAN MINOT
Keyword(s):  
Atomic Hydrogen ◽  
Theoretical Study ◽  
Dangling Bonds ◽  
Hückel Method ◽  
Reconstructed Surface

From a recent theoretical study1 using crystalline extension of the Hückel method, the surface contributions to the main features P 1 and P 2 observed in photoemission experiments when atomic hydrogen is chemisorbed on the Si (111)-(7 × 7) reconstructed surface have been attributed to the saturation of the dangling bonds of the adatoms. This paper investigates the bulk contributions to those peaks. The contributions are derived from calculations on an eight-layer slab and on a real bulk. We conclude that states corresponding to σ bonding between successive silicon layers contribute to peak P 2.

A theoretical study of the atomic hydrogen binding on small AgnCum (n+m⩽5) clusters

2010 ◽  
Vol 959 (1-3) ◽  
pp. 75-79 ◽  
Author(s):  
Xinhua Lou ◽  
Hui Gao ◽  
Weizhou Wang ◽  
Chen Xu ◽  
Hao Zhang ◽  
...  
Keyword(s):  
Atomic Hydrogen ◽  
Theoretical Study ◽  
Hydrogen Binding

Theoretical study of the gallium chloride molecule and its interaction with arsenic dangling bonds

1993 ◽  
Vol 47 (20) ◽  
pp. 13420-13431 ◽  
Author(s):  
Yuji Mochizuki ◽  
Toshikazu Takada ◽  
Akira Usui
Keyword(s):  
Theoretical Study ◽  
Dangling Bonds ◽  
Gallium Chloride ◽  
Chloride Molecule

A comparative theoretical study of atomic hydrogen adsorption on the (110) faces of Al, Cu, Ni, and NiAl

1996 ◽  
Vol 105 (21) ◽  
pp. 9640-9648 ◽  
Author(s):  
G. R. Castro ◽  
D. Drakova ◽  
M. E. Grillo ◽  
G. Doyen
Keyword(s):  
Atomic Hydrogen ◽  
Theoretical Study ◽  
Hydrogen Adsorption

Chemisorption of atomic hydrogen on the Si(111)7 × 7 reconstructed surface at low coverage

1995 ◽  
Vol 342 (1-3) ◽  
pp. 206-214 ◽  
Author(s):  
L. Stauffer ◽  
H. Ezzehar ◽  
D. Bolmont ◽  
R. Chelly ◽  
J.J. Koulmann ◽  
...  
Keyword(s):  
Atomic Hydrogen ◽  
Reconstructed Surface ◽  
Low Coverage

scholarly journals The effect of alloying on the H-atom adsorption on the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au. A theoretical study

2011 ◽  
Vol 9 (3) ◽  
pp. 474-480 ◽  
Author(s):  
Piotr Matczak ◽  
Stanisław Romanowski
Keyword(s):  
Atomic Hydrogen ◽  
Cluster Model ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Au Clusters ◽  
Bimetallic Systems ◽  
Hydrogenation Reactions ◽  
A Site ◽  
Effect Of Alloying

AbstractThe effect of alloying on the adsorption of atomic hydrogen was studied using density functional theory (DFT). In the study the (100) surfaces of Pd-Ag, Pd-Pt, Pd-Au, Pt-Ag, and Pt-Au alloys were considered by means of a cluster model. The structural and energetic properties of the H atom adsorbed on the Pd4Me (Me = Ag, Pt, Au) and Pt4Me (Me = Pd, Ag, Au) clusters were calculated and compared with the H-atom adsorption on monometallic clusters. The effect of alloying on the H-atom adsorption is evident for all the investigated bimetallic systems. However, it strongly depends on the second metal atom, Me, is placed in the surface layer or in the subsurface one. In general, the H atom adsorbed in a site containing the second metal exhibits different properties from those characteristic of its adsorption on Pd(100) and Pt(100). Hence, the modified interaction between atomic hydrogen and the alloyed surfaces may increase the selectivity of the catalytic hydrogenation reactions on such surfaces.

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