title: Nonuniform scaling applied to surface energies of transition metals.
abstract: We construct a generalized gradient approximation of the exchange-correlation energy that satisfies the nonuniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (Q2D) regime. Using spatial and energetic analyses of metal (111) surfaces, we show that the Q2D behavior is important at the surface of most transition metals, and that the here proposed Q2D-generalized gradient approximation functional predicts for these metals accurate surface energies as well as bulk properties.
authors.affiliation: Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, and European Theoretical Spectroscopy Facility (ETSF), Via Barsanti, I-73010 Arnesano, Italy.
authors.forename: Letizia
authors.initials: L
authors.lastname: Chiodo
authors.forename: Lucian A
authors.initials: LA
authors.lastname: Constantin
authors.forename: Eduardo
authors.initials: E
authors.lastname: Fabiano
authors.forename: Fabio
authors.initials: F
authors.lastname: Della Sala
mesh_terms: D003198:Computer Simulation; D008670:Metals / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D008670:Metals