Ab-initio Study of the Structural and Electronic Properties of Very Thin Silver Nanowires

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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.
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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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