Simulation of the Formation of Ir Nanowires on the Ge(001) Surface

Abstract

The formation of iridium nanowires on the Ge(001) surface has been studied for the first time using the density functional theory and the kinetic Monte Carlo method. It has been found that iridium adatoms are immersed in the surface layer, where they diffuse. The main diffusion events that determine the formation of atomic wires and their shape have been identified. The anisotropy of iridium atom diffusion in the Ge(001) surface layer has been detected. It has been found that the repulsion between the iridium atom and the iridium dimer leads to the formation of nanowires consisting of dimers separated by one atomic row. The results obtained are in good agreement with experimental data.