Binding sites and diffusion barriers of single-height Si(001) steps

1991 ◽  
Vol 67 (22) ◽  
pp. 3188-3191 ◽  
Author(s):  
Christopher Roland ◽  
George H. Gilmer
Keyword(s):  
Binding Sites ◽  
Diffusion Barriers ◽  
And Diffusion

AB Initio Study of the Ge Adsorption and Diffusion on Si (100) Surface

1993 ◽  
Vol 317 ◽  
Author(s):  
V. Milman ◽  
S.J. Pennycook ◽  
D.E. Jesson ◽  
M.C. Payne ◽  
I. Stich
Keyword(s):  
Scanning Tunneling Microscopy ◽  
Total Energy ◽  
Ab Initio ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
Scanning Tunneling ◽  
Ab Initio Study ◽  
Tunneling Microscopy ◽  
And Migration ◽  
And Diffusion

ABSTRACTWe identify the binding sites for adsorption of a single Ge atom on the Si (100) surface using ab initio total energy calculations. The calculated diffusion barriers are in excellent agreement with experimental estimates. Using a large supercell we resolve the controversy regarding the binding geometry and migration path for the adatom, and investigate the influence of the adatom on the buckling of Si dimers. The adatom induces a buckling defect that is frequently observed using scanning tunneling Microscopy (STM); therefore the study of single adatoms may be experimentally accessible.

Binding sites and diffusion barriers of a Ga adatom on theGaAs(001)−c(4×4)surface from first-principles computations

2010 ◽  
Vol 82 (16) ◽  
Author(s):  
J. L. Roehl ◽  
A. Kolagatla ◽  
V. K. K. Ganguri ◽  
S. V. Khare ◽  
R. J. Phaneuf
Keyword(s):  
First Principles ◽  
Binding Sites ◽  
Diffusion Barriers ◽  
And Diffusion

ADSORPTION AND DIFFUSION OF Si ON THE Si(001): AN EMPIRICAL POTENTIAL CALCULATION

2002 ◽  
Vol 16 (04) ◽  
pp. 621-629 ◽  
Author(s):  
JUN CAI ◽  
JIAN-SHENG WANG
Keyword(s):  
Potential Function ◽  
Binding Sites ◽  
Surface Adsorption ◽  
First Principle ◽  
Empirical Potential ◽  
First Principle Calculations ◽  
Diffusion Paths ◽  
And Diffusion ◽  
Formation Energies ◽  
Diffusion Activation

A recently developed potential function for covalent materials (Phys. Stat. Sol.B212, 9 (1999)) is used to simulate the surface adsorption, and diffusion of Si adtom and ad-dimer on the Si(001) surface. We calculate the formation energies and diffusion activation energies of several possible binding sites. The predicted stable and metastable configurations and diffusion paths of Si ad-atom and Si ad-dimer on Si(001)-(2×1) surface are in agreement with that from the first principle calculations or experiments.

Relaxation and diffusion barriers at step edges of Cu, Ag and Au homo- and heterogeneous systems: Case of (100) facet

2016 ◽  
Vol 107 (6) ◽  
pp. 518-524 ◽  
Author(s):  
Mourad Benlattar ◽  
Elyakout Elkoraychy ◽  
Khalid Sbiaai ◽  
M'hammed Mazroui ◽  
Yahia Boughaleb ◽  
...  
Keyword(s):  
Heterogeneous Systems ◽  
Diffusion Barriers ◽  
And Diffusion ◽  
Step Edges

Adsorption and Diffusion of Aluminum, Gallium and Indium Atoms on Semi-Polar Gallium Nitride Substrate Surface: A First Principle Simulation

2014 ◽  
Vol 1015 ◽  
pp. 598-601
Author(s):  
Han Yan ◽  
Pei Wang
Keyword(s):  
Molecular Dynamics ◽  
Gallium Nitride ◽  
Adsorption Energy ◽  
First Principles ◽  
Substrate Surface ◽  
Diffusion Barriers ◽  
First Principle ◽  
Barrier Energy ◽  
Calculation Results ◽  
And Diffusion

The first principles simulations are performed to investigate the adsorption and diffusion of aluminum, gallium and indium atoms on semi-polar gallium nitrides surface, the calculations are performed by using the Car–Parrinello molecular dynamics (CPMD) method. The aluminum ad-atoms adsorption in path 1 and path 3 are much stable than in path 2. The maximum adsorption energy of path1, path2 and path3 are different, which reveal that a different barrier energy pathway between indium ad-atom diffuse along path 1, path2 and path3. Our calculation results reveal that diffusion barriers of aluminum, gallium and indium atoms on semi-polar gallium nitride surface are anisotropy.

The Ehrlich-Schwoebel Effect for Vacancies: Low-Index Faces of Silver

2000 ◽  
Vol 648 ◽  
Author(s):  
Michael I. Haftel
Keyword(s):  
Diffusion Barrier ◽  
Activation Barrier ◽  
Diffusion Barriers ◽  
Step Edge ◽  
Embedded Atom Method ◽  
Vacancy Diffusion ◽  
Exchange Diffusion ◽  
Embedded Atom ◽  
And Diffusion ◽  
Step Edges

AbstractWe employ surface-embedded-atom-method potentials to investigate the diffusion barriers of vacancies diffusing over and near steps on the low index faces of silver. Barriers for vacancy terrace diffusion, diffusion over step-edges, and diffusion along step edges, including around corners, are calculated. Vacancies are significantly less mobile than adatoms and have large Ehrlich-Schwoebel (ES) barriers on all three faces. For Ag(100) the diffusion barrier for vacancies along step-edges is virtually the same (474 meV) as on the terrace. As in diffusion near the step edge, vacancies encounter a significant increase (213 meV) in the activation barrier when diffusing around the corner of a vacancy island (the corner analogue of the ES barrier), but the excess barrier around a kink all but disappears because exchange diffusion is favorable there. The consequences of the vacancy diffusion barriers on 3D pitting and on island diffusion and coarsening are discussed.

scholarly journals Selectivity in glycosaminoglycan binding dictates the distribution and diffusion of fibroblast growth factors in the pericellular matrix

Open Biology ◽  
2016 ◽  
Vol 6 (3) ◽  
pp. 150277 ◽  
Author(s):  
Changye Sun ◽  
Marco Marcello ◽  
Yong Li ◽  
David Mason ◽  
Raphaël Lévy ◽  
...  
Keyword(s):  
Growth Factors ◽  
Binding Sites ◽  
Dermatan Sulfate ◽  
Fibroblast Growth Factors ◽  
Pericellular Matrix ◽  
Fibroblast Growth ◽  
Binding Properties ◽  
Protein Binding Sites ◽  
Biological Outcomes ◽  
And Diffusion

The range of biological outcomes generated by many signalling proteins in development and homeostasis is increased by their interactions with glycosaminoglycans, particularly heparan sulfate (HS). This interaction controls the localization and movement of these signalling proteins, but whether such control depends on the specificity of the interactions is not known. We used five fibroblast growth factors with an N-terminal HaloTag (Halo-FGFs) for fluorescent labelling, with well-characterized and distinct HS-binding properties, and measured their binding and diffusion in pericellular matrix of fixed rat mammary 27 fibroblasts. Halo-FGF1, Halo-FGF2 and Halo-FGF6 bound to HS, whereas Halo-FGF10 also interacted with chondroitin sulfate/dermatan sulfate, and FGF20 did not bind detectably. The distribution of bound FGFs in the pericellular matrix was not homogeneous, and for FGF10 exhibited striking clusters. Fluorescence recovery after photobleaching showed that FGF2 and FGF6 diffused faster, whereas FGF1 diffused more slowly, and FGF10 was immobile. The results demonstrate that the specificity of the interactions of proteins with glycosaminoglycans controls their binding and diffusion. Moreover, cells regulate the spatial distribution of different protein-binding sites in glycosaminoglycans independently of each other, implying that the extracellular matrix has long-range structure.

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