title: Modeling impurity-assisted chain creation in noble-metal break junctions.
abstract: In this work we present the generalization of the model for chain formation in break junctions, introduced by Thiess et al (2008 Nano Lett. 8 2144), to zigzag transition-metal chains with s and p impurities. We apply this extended model to study the producibility trends for noble-metal chains with impurities, often present in break junction experiments, namely, Cu, Ag and Au chains with H, C, O and N adatoms. Providing the material-specific parameters for our model from systematic full-potential linearized augmented plane-wave first-principles calculations, we find that the presence of such impurities crucially affects the binding properties of the noble-metal chains. We reveal that both the impurity-induced bond strengthening and the formation of zigzag bonds can lead to a significantly enhanced probability for chain formation in break junctions.
authors.affiliation: Departamento de Física de la Materia Condensada, CAC-CNEA, Avenida General Paz 1499, (1650) San Martín, Pcia. de Buenos Aires, Argentina. dinapoli@tandar.cnea.gov.ar
authors.forename: S
authors.initials: S
authors.lastname: Di Napoli
authors.forename: A
authors.initials: A
authors.lastname: Thiess
authors.forename: S
authors.initials: S
authors.lastname: Blügel
authors.forename: Y
authors.initials: Y
authors.lastname: Mokrousov
mesh_terms: D002244:Carbon / Q000737:chemistry; D003300:Copper / Q000737:chemistry*; D006047:Gold Alloys / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry; D008422:Materials Testing; D008958:Models, Molecular; D009584:Nitrogen / Q000737:chemistry; D010100:Oxygen / Q000737:chemistry; D012834:Silver / Q000737:chemistry*
chemical_list: D006047:Gold Alloys; D012834:Silver; D002244:Carbon; D003300:Copper; D006859:Hydrogen; D009584:Nitrogen; D010100:Oxygen