Ab-initio Study of the Structural and Electronic Properties of Very Thin Silver Nanowires
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.
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Document Type: Research Article
Publication date: 01 April 2005
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