title: Molecules for organic electronics studied one by one.
abstract: The electronic and geometrical structure of single difluoro-bora-1,3,5,7-tetraphenyl-aza-dipyrromethene (aza-BODIPY) molecules adsorbed on the Au(111) surface is investigated by low temperature scanning tunneling microscopy and spectroscopy in conjunction with ab initio density functional theory simulations of the density of states and of the interaction with the substrate. Our DFT calculations indicate that the aza-bodipy molecule forms a chemical bond with the Au(111) substrate, with distortion of the molecular geometry and significant charge transfer between the molecule and the substrate. Nevertheless, most likely due to the low corrugation of the Au(111) surface, diffusion of the molecule is observed for applied bias in excess of 1 V.
authors.affiliation: Institute for Materials Science and Max Bergmann Center of Biomaterials, Dresden University of Technology, 01062 Dresden, Germany.
authors.forename: Jörg
authors.initials: J
authors.lastname: Meyer
authors.forename: Anja
authors.initials: A
authors.lastname: Wadewitz
authors.lastname: Lokamani
authors.forename: Cormac
authors.initials: C
authors.lastname: Toher
authors.forename: Roland
authors.initials: R
authors.lastname: Gresser
authors.forename: Karl
authors.initials: K
authors.lastname: Leo
authors.forename: Moritz
authors.initials: M
authors.lastname: Riede
authors.forename: Francesca
authors.initials: F
authors.lastname: Moresco
authors.forename: Gianaurelio
authors.initials: G
authors.lastname: Cuniberti
mesh_terms: D000327:Adsorption; D001896:Boron Compounds / Q000737:chemistry*; D004581:Electronics; D006046:Gold / Q000737:chemistry*; D008958:Models, Molecular; D010316:Particle Size; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D001896:Boron Compounds; D006046:Gold