Structural and electronic properties of molybdenum chalcohalide nanowires

author: Igor Popov, Physikalische Chemie und Elektrochemie, Dresden University of Technology
published: Jan. 18, 2008,   recorded: October 2007,   views: 3534


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We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green’s function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contact to Au leads through thio groups.

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