title: Electron states in a lattice of Au nanoparticles: the role of strain and functionalization.
abstract: We make use of first-principles calculations to study the effects of functionalization and compression on the electronic properties of 2D lattices of Au nanoparticles. We consider Au38 particles capped by methylthiol molecules and possibly functionalized by the dithiolated conjugated molecules benzenedimethanethiol and benzenedicarbothialdehyde. We find that the nonfunctionalized lattices are insulating, with negligible band dispersions even for a compression of 20% of the lattice constant. Distinct behaviors of the dispersion of the lowest conduction band as a function of compression are predicted for functionalized lattices: The band dispersion of the benzenedimethanethiol-functionalized lattice increases considerably with compression, while that of the benzenedicarbothialdehyde-functionalized lattice decreases.
authors.affiliation: Departamento de Física, ICEX, Universidade Federal de Minas Gerais, CP 702, 30123-970, Belo Horizonte, MG, Brazil.
authors.forename: Ronaldo J C
authors.initials: RJ
authors.lastname: Batista
authors.forename: Mário S C
authors.initials: MS
authors.lastname: Mazzoni
authors.forename: Ignacio L
authors.initials: IL
authors.lastname: Garzón
authors.forename: Marcela R
authors.initials: MR
authors.lastname: Beltrán
authors.forename: Helio
authors.initials: H
authors.lastname: Chacham