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First Principles Calculation of Small Lead Nanowires

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We performed first-principle self-consistent calculation of Lead nanowire Pb n (n = 1–5) in various isomeric configurations. We explore the minimum energy structures and thereby studied the structural and electronic property of stabilized structures. Our results show that the three atom equilateral triangle nanowire has the highest binding energy (B.E.) and low pressure and hence stable structure. The stability is verified by studying the density of states (DOS) and band structure study of the stabilized structures. We have investigated the DOS in four different ways to investigate the microscopic changes in the nature of peaks. Lattice constant and bond length also increases with number of atoms except some exceptions. The band structure calculation reflects the possibility of sufficient number of channels for ballistic transport of electrons.
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Document Type: Research Article

Publication date: February 1, 2007

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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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