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"Tuning of the mechanical and electronic properties of graphene by strain, chemical doping and defects" (MESCD)
Start date: Jul 30, 2012, End date: Jul 29, 2014 PROJECT  FINISHED 

"The mechanical properties of graphene, the thinnest material in the world, will be investigated theoretically. This project will focus on the basic and advanced mechanical properties that are potentially useful for controlling: i) the strain distribution, ii) the band gap, and iii) the observation and visualization of electronic polarization in single/multilayer graphene. The theoreticalapproaches will be based on large scale classical atomistic simulations and density functional theory methods. An essential part of the proposal is the transfer of knowledge to the hostorganisation by means of research on very timely topics. The candidate will provide hands on knowledge transfer on state of the art Molecular Dynamics simulation method for obtainingthermo-mechanical properties of large scale graphene flakes, electronic band structure calculations of nanostructured and chemically modified graphene flakes, Quantum Monte Carlo calculations for studying many electron graphene quantum dots, and providing the required input data for tight-binding calculations."

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