Journal
PHYSICAL REVIEW LETTERS
Volume 99, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.99.085503
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Funding
- Directorate For Engineering
- Div Of Electrical, Commun & Cyber Sys [0915334] Funding Source: National Science Foundation
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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 contacts to Au leads through thio groups.
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