title: Ab-initio study of the structural and electronic properties of very thin silver nanowires.
abstract: An ab initio study of the energetics, structural, and electronic properties of thin silver nanowires of Ag(n) with n = 1 to 6 has been made in density functional theory in local density approximation. The present study reveals that all of the wires are stable except the wire with 3 silver atoms per unit cell. The linear chain is comparatively less stable. The binding energies of the most stable wires lie in the range 2.60-3.18 eV/atom with maximum values for the 5-Ag pentagonal and the two 6-Ag (hexagonal and pyramidal) nanowires. The nearest neighbor Ag-Ag separations in all of the most stable wires up to n=6 is quite the same and is equal to 2.634 +/- 0.03 A. For the most stable 6-Ag pyramidal wire, the bond length increases to 2.75 or 2.81 A. The cross-sectional dimension of these wires are around 5.0 A. All of the studied silver wires are metallic. A majority of the sd mixed states cross the Fermi level. The density of state is maximum for the 5-Ag pentagonal and 6-Ag pyramidal nanowires, and so is the number of channels (5 or 6) crossing the E(F) which would be available for high electrical conduction.
authors: Physics Department, Allahabad University, Allahabad-211002, India.
authors: B K
authors: BK
authors: Agrawal
authors: S
authors: S
authors: Agrawal
authors: Sanjai
authors: S
authors: Singh
mesh_terms: D000465:Algorithms; D004581:Electronics; D004583:Electrons; D046911:Macromolecular Substances; D008422:Materials Testing; D008958:Models, Molecular; D008968:Molecular Conformation; D036103:Nanotechnology / Q000379:methods*; D043942:Nanotubes / Q000737:chemistry*; D012834:Silver / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D046911:Macromolecular Substances; D012834:Silver