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SLONANO2007

Structural and electronic properties of molybdenum chalcohalide nanowires

author: Igor Popov, Physikalische Chemie und Elektrochemie, Technische Universität Dresden

Description

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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Slides
0:00 Structural and electronic properties of molybdenum chalcohalide nanowires
0:56 Some notes on previous work
0:59 Idea of our research
1:58 Theoretical machinery
2:49 A subset of investigated geometries
2:58 Stability of the nanowires,a “magic” stability of x=2 stoichiometry
4:02 Axial stiffness
4:28 Optimized geometry of Mo6S6 isomer
4:47 Structural changes of Mo6S4I2
5:11 Structural properties
5:33 Binding energy in bundles
7:08 Band structure of the bundle
7:22 Electronic properties –comparison to CNTs
10:51 Mo6S6
10:54 STM in 74th band
11:04 STM in 75th band
11:05 Conclusions

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