title: Doped assemblies of gold nanoparticles: structural and electronic properties.
abstract: We performed an ab initio study of molecular-doped periodic assemblies of ligand-stabilized Au nanoparticles. We found that the most stable dopant positions are near the nanoparticle surfaces, away from the center of interstitial positions. The dopants provide an effective screening mechanism, strongly reducing the nanoparticles charging energies. We also found a linear dependence of the Fermi level with dopant concentration, consistent with recent experiments, up to a critical concentration. For larger concentrations, a new regime is predicted. These features are well reproduced by a simple, analytical model for the material.
authors.affiliation: Departamento de Física, Universidade Federal do Piaui, Campus Ministro Petrônio Portela-Bairro Ininga, 64049-550 Teresina, PI, Brazil.
authors.forename: Jonathan da Rocha
authors.initials: Jda R
authors.lastname: Martins
authors.forename: Ronaldo J C
authors.initials: RJ
authors.lastname: Batista
authors.forename: Hélio
authors.initials: H
authors.lastname: Chacham
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D008024:Ligands; D053768:Metal Nanoparticles / Q000737:chemistry*; D015394:Molecular Structure; D050607:Organogold Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D008024:Ligands; D050607:Organogold Compounds