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Simulation of Hydrogen-Induced Reconstruction of Oxygen on Pd(111)

100%
Petrauskas V., Tornau E.
Acta Physica Polonica A
|
2008
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vol. 113
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issue 3
1075-1078
EN
The oxygen and hydrogen atoms co-adsorption experiment on Pd(111) is modelled using kinetic Monte Carlo method. We consider O-O, H-H, and O-H interactions and several kinetic processes (diffusion, surface and subsurface H-atoms exchange and water-formation reaction) leading to the phase transition (2×2)_O → (√3×√3)_O with increase in H-coverage. We also demonstrate how reverse phase transition (√3×√3)_O → (2×2)_O occurs due to hydrogen dissolution into subsurface in the absence of hydrogen gas. At higher temperature we observe the disappearance of (2×2)_O oxygen islands due to water-formation reaction.
2
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Modelling of SubPc Self-Assembly on Ag(111)

81%
Petrauskas V., Tornau E., Lapinskas S.
Acta Physica Polonica A
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2005
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vol. 107
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issue 2
388-391
EN
The ordering of subphthalocyanine molecules into honeycomb and hexagonal close packed patterns on Ag(111) is described using complex Lennard-Jones-type intermolecular potential. We rescale Ag(111) lattice, and take into account an infinite exclusion of first, second, and third neighbours, attraction - of fourth and fifth, and repulsion - of sixth and seventh. The phase diagram is obtained by the lattice gas model using Monte Carlo simulations. Very strong first order phase transitions, causing the two-phase co-existence, are found between disordered and honeycomb as well as between disordered and hexagonal closed packed phases.
3
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Effect of Surface Anisotropy in Core-Shell Bimetallic Nanoparticles

81%
Tornau E., Petrauskas V., Crisan O.
Acta Physica Polonica A
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2005
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vol. 107
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issue 2
425-428
EN
Temperature dependences of magnetization of core-shell-type nanoparticles with non-magnetic core and ferromagnetic shell are obtained using Monte Carlo simulation. The influence of surface spin disorder of the ferromagnetic shell on overall shape of magnetization curve is analyzed. The magnetic state diagram (in shell thickness - surface anisotropy coordinates), separating collinear and non-collinear states, is determined.
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