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 Agn 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 exceptthe 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 neighborAg-Ag separations in all of the most stable wires up to n = 6 is quite the same and is equal to 2.63 ± 0. 03 Å. For the most stable 6-Ag pyramidal wire, the bond length increases to 2.75 or 2.81 Å. The cross-sectional dimension of these wires arearound 5.0 Å. 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 EF which wouldbe available for high electrical conduction.
Document Type: Research Article
Publication date: 2005-04-01
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