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

Gold nanowire chains are considered a good candidate for nanoelectronic devices since they exhibit remarkable structural and electrical properties. For practical engineering devices, α-wurtzite BeO may be a useful platform for supporting these nanowires, since the atom separation of the BeO (0001) surface is compatible with the Au–Au atom spacing. However, its influence on the nanowire conductivity is unknown. Here, ab initio simulations of adsorption of one gold atom on cleaved BeO (0001) surfaces have been performed to find the most favorable adsorption site. An attractive adsorption was obtained for all the studied sites, but the most favorable site was above the oxygen for the O-terminated surface and above the Be–Be bridge for the Be-terminated surface. A relatively high electron density is observed in the AuO and AuBe bonds, and the local density of states exhibits high peaks in the vicinity of the Fermi energy.