First-principle modeling of gold adsorption on BeO (0001)

► Gold nanowire chains are considered a good candidate for nanoelectronics devices. ► These nanowires need a supporting substrate. ► BeO (0001) substrate is compatible with the Au-Au atom spacing and can be a candidate platform. ► The adsorption of gold atom on cleaved BeO (0001) was investigated using ab initio simulations. ► The most favorable adsorption sites were found and characterized.