6533b833fe1ef96bd129b6b1

RESEARCH PRODUCT

A grand ensemble Monte Carlo study of metal adsorption on a (110) bcc substrate

N. GeorgievBurkhard DünwegM. PaunovAndrey Milchev

subject

Phase transitionChemistryMonte Carlo methodThermodynamicsSurfaces and InterfacesSubstrate (electronics)Metal adsorptionCondensed Matter PhysicsSpace (mathematics)Surfaces Coatings and FilmsCondensed Matter::Materials ScienceAdsorptionMonolayerMaterials ChemistryPhysical chemistry

description

Abstract The multilayer adsorption of a metal on a (110) bcc substrate has been studied by a grand-canonical Monte Carlo simulation in continuous, three-dimensional space. The obtained values of the critical parameters are compared with the results of a similar 2D Monte Carlo calculation and are interpreted in the spirit of the theory of Asada. A sharp transition from monolayer to multilayer adsorption is observed. The transition is accompanied by a substantial structural rearrangement in the adlayers immediately at the substrate. Generally it appears that the inclusion of the third dimension in the simulation reveals some important features of the phase transition and of the structure of the adsorbate which are absent in the 2D calculation.

yearjournalcountryeditionlanguage
1992-03-01Surface Science
https://doi.org/10.1016/0039-6028(92)90202-h