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Ab-Initio Study of Isomeric Structures of Agn (n = 1–5) Nanowires

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We have extensively investigated the structural and electronic properties of different isomeric structures of silver nanowires by employing ab-initio approach. we explore the minimum energy configuration of various isomeric structures. The calculation of binding energy (B.E.), total energy, internal energy, band energy, Fermi energy, electronic density of states (DOS) and band structure have been carried out in large energy interval. After optimization of structures, we find that binding energy of five atoms tetrahedral wire is found to be maximum value. Binding energy goes on increasing, whereas internal energy, band energy and Fermi energy goes on decreasing with number of atoms. We further investigated DOS in four different ways, to analyze the changes in the nature of the states. The maximum DOS is seen for five atom tetrahedral wires followed by four atom rhombus wire. The band structure calculation clearly indicates that sufficient number of channels is available for quantum conduction in some of the structures. Moreover, we have also investigated the effect of hydrogen adsorption on Silver (Ag) nanowire for the most stabilized structure.


Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2010.1454

Publication date: June 1, 2010

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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