Purpose: Investigation of the gold atoms behaviour on the surface of silicon by molecular
dynamics simulation method. The studies were performed for the case of one, two and four
atoms, as well as incomplete and complete filling of gold atoms on the silicon surface.
Design/methodology/approach: Investigations were performed by the method of molecular
dynamics simulation using the Large-scale Atomic/Molecular Massively Parallel Simulator
(LAMMPS). MEAM potential of interatomic interaction was used for modelling. Molecular dynamic
simulations were carried out in isothermal-isobaric ensemble (NpT) with a timestep 1.0 fs.
Findings: As a result of studies, the preferred interaction between gold atoms and the
formation of clusters at temperatures up to 800 K was revealed. Analysis of the temperature
dependences of the number of large jumps of atoms made it possible to calculate the
activation energy of a single jump. It was found that activation energy of single atomic
displacement decreases with increasing number of gold atoms.
Research limitations/implications: Only a limited number of sets of atoms were used in
the study. It is possible that for another combination of atoms and a larger substrate surface,
the formation of gold nanoislands on the silicon surface can be observed, which requires
further research.
Practical implications: The research results can be used to select the modes of gold
sputtering to create gold nanoislands or nanopillars on the silicon surface.
Originality/value: Computer modelling of the behaviour of gold atoms on the surface of silicon
with the possibility of their self-organization and cluster formation was performed for the first time.
Formation mechanism of bound rubber in elastomer nanocomposites: a molecular dynamics simulation study