6533b871fe1ef96bd12d1013
RESEARCH PRODUCT
The kinetic MC modelling of reversible pattern formation in initial stages of thin metallic film growth on crystalline substrates
Yu. F. ZhukovskiiV. N. KuzovkovDavid FuksEugene A. KotominEugene A. KotominA. M. StonehamG. ZvejnieksSimon Dorfmansubject
Chemistry(all)ChemistryD. Kinetic propertiesSubstrate (chemistry)Crystal growthGeneral ChemistryA. Surfaces and interfacesKinetic energyCondensed Matter PhysicsCrystallographyCondensed Matter::Materials ScienceAdsorptionB. Crystal growthAb initio quantum chemistry methodsChemical physicsAtomPhysics::Atomic and Molecular ClustersMaterials ChemistryMoleculeThin filmdescription
Abstract The results of kinetic MC simulations of the reversible pattern formation during the adsorption of mobile metal atoms on crystalline substrates are discussed. Pattern formation, simulated for submonolayer metal coverage, is characterized in terms of the joint correlation functions for a spatial distribution of adsorbed atoms. A wide range of situations, from the almost irreversible to strongly reversible regimes, is simulated. We demonstrate that the patterns obtained are defined by a key dimensionless parameter: the ratio of the mutual attraction energy between atoms to the substrate temperature. Our ab initio calculations for the nearest Ag–Ag adsorbate atom interaction on an MgO substrate give an attraction energy as large as 1.6 eV, close to that in a free molecule. This is in contrast to the small Ag adhesion and migration energies (0.23 and 0.05 eV, respectively) on a defect-free MgO substrate.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2003-03-01 | Solid State Communications |