Beilstein J. Nanotechnol.2011,2, 814–823, doi:10.3762/bjnano.2.90
. Molecular dynamics including current-induced forces enables an energy redistribution mechanism among the modes, mediated by anharmonic interactions, which is found to be vital in the description of the electrical heating.
Conclusion: We have developed a semiclassicalLangevinequation approach that can be
used to explore current-induced dynamics and instabilities. We find instabilities at experimentally relevant bias and gate voltages for the carbon-chain system.
Keywords: carbon-nanoelectronics; current-induced forces; molecular contacts; nanoscale Joule heating; semiclassicalLangevinequation
computer simulation techniques, such as molecular dynamics (MD), preferably without adjustable parameters, to study in detail the complex current-driven atomic processes. To this end, we recently developed an approach based on the semiclassicalLangevinequation, which may form the basis of MD. In this
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Figure 1:
The system considered in the present study is a four-atom carbon chain bridging two graphene electr...