Ab-initio calculations of interactions between Cu adatoms on Cu(1 1 0): Sensitivity of strong multi-site interactions to adatom relaxations

Abstract

We have parameterized the various interactions between Cu adatoms on Cu(1 1 0) using density-functional theory based ab-initio calculations. Our results indicate that in addition to pair interactions, 3-adatom and 4-adatom interactions of significant strengths are present in this system. This further stresses the importance of multi-site interactions in constructing a complete lattice–gas picture. Even though adding these multi-site interactions leads to good convergence in interaction energies, we find that some multi-site interactions are very sensitive to adatom relaxations. This makes the application of a simple lattice–gas picture inadequate for such surfaces. We also parameterize adatom interactions on this surface using the recently developed connector model. The connector model parameterization is as efficient as the parameterization using lattice–gas model. Further, we present diffusion barriers for nearest-neighbor (NN) and next-nearest-neighbor (NNN) hops on this surface.