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

• Published in: Surface science 2013-03, Vol.609, p.39-43
• Main Authors: Barzilai, S., Tavazza, F., Levine, L.E.
• Format: Article
• Language: English
• Subjects: Ab-initio calculations; Adsorption; BeO; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Devices; Exact sciences and technology; Fermi surfaces; Gold; Nanocomposites; Nanomaterials; Nanostructure; Physics; Substrate; Surface chemistry
• ISSN: 0039-6028; 1879-2758
• DOI: 10.1016/j.susc.2012.10.017

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. ► 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.