title: A first-principles study of K adsorption on Pb(111).
abstract: Ab initio total-energy density functional theory calculations with supercell models have been employed to investigate the R30 degrees and (2 x 2) structures of K on the Pb(111) surface. Four "on-surface" sites and a substitutional site were considered. The calculations showed that the substitutional site is more stable than all the on-surface sites, due to its low vacancy formation energy. The calculated R30 degrees geometry agrees well with the LEED results. The density-of-states analysis indicates that the K atom loses part of its loosely bound valence s electron. From the electron density distributions, it was found that the lowering of the work function after the substitutional adsorption can be attributed to the dipole moment, associated with the positively polarized adsorbate atom that is characterized by charge depletion from the K vacuum sides and charge accumulation in the region between K and Pb atoms. Our results indicate that the bonding of K with the Pb(111) surface has a mixed ionic and metallic bond character.
authors.affiliation: Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors.forename: Wenzhen
authors.initials: W
authors.lastname: Lai
authors.forename: Wuying
authors.initials: W
authors.lastname: Huang
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie
mesh_terms: D000327:Adsorption; D000465:Algorithms; D003198:Computer Simulation; D007854:Lead / Q000737:chemistry*; D008672:Metals, Alkali / Q000737:chemistry; D011188:Potassium / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D008672:Metals, Alkali; D007854:Lead; D011188:Potassium