title: Semiconducting cyanide-transition-metal nanotubes.
abstract: We propose a new type of structurally simple and energetically stable cyanide-transition-metal nanotube, based on the planar structure of M(CN)2, (M = Ni, Pd, Pt). These nanotubes have a semiconducting character with a large bandgap (2-3 eV) that is insensitive to chirality and diameter. The energetic, electronic, and mechanical properties of these materials in both planar and tubular forms are studied through first-principles density functional theory calculations. The calculations reveal interesting multicenter bonding features, which should lead to preferential growth of tubes of a particular chirality. These intrinsically semiconducting nanotubes can be readily p- or n-doped, which makes them good candidates for nanoscale elements in electronic devices.
authors.affiliation: Physics Department and School of Engineering and Applied Sciences, Lyman Laboratory, Harvard University, 17 Oxford Street, Cambridge, MA 02138, USA.
authors.forename: Yina
authors.initials: Y
authors.lastname: Mo
authors.forename: Efthimios
authors.initials: E
authors.lastname: Kaxiras
mesh_terms: D003486:Cyanides; D053768:Metal Nanoparticles; D043942:Nanotubes; D009532:Nickel; D045663:Quantum Dots; D012666:Semiconductors; D028561:Transition Elements
chemical_list: D003486:Cyanides; D028561:Transition Elements; D009532:Nickel