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Structural and electronic properties of molybdenum chalcohalide nanowires

Structural and electronic properties of molybdenum chalcohalide nanowires

This video was recorded at SLONANO conference, Ljubljana 2007. 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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