Wave Packet Dynamical Calculations for Carbon Nanostructures
Wave packet dynamics is an efficient method of computational quantum mechanics. Understanding the dynamics of electrons in nanostructures is important in both interpreting measurements on the nano-scale and for designing nanoelectronics devices. The time dependent dynamics is available through the solution of the time dependent Schrödinger- or Dirac equation. The energy dependent dynamics can be calculated by the application of the time-energy Fourier transform. We performed such calculations for various sp2 carbon nanosystems, e.g. graphene grain boundaries and nanotube networks. We identified the global- and local structural properties of the system which influence the transport properties, such as the structures, sizes, and relative angles of the translation periodic parts, and the microstructure of the interfaces between them. Utilizing modified dispersion relations makes it possible to extend the method to graphene like materials as well.
KeywordsGraphene Wave packet dynamics Quantum tunneling
This work was supported by an EU Marie Curie International Research Staff Exchange Scheme Fellowship within the 7th European Community Framework Programme (MC-IRSES proposal 318617 FAEMCAR project), Graphene Flagship (Graphene-Based Revolutions in ICT And Beyond, GRAPHENE, Grant agreement number 604391), and the OTKA 101599 in Hungary. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences and “Lomonosov” research computing center for the possibilities of using a cluster computer for the quantum-chemical calculations. ACh acknowledges financial support from CNPq, through the PRONEX/FUNCAP and Science Without Borders programs. KhR is grateful to the University of Namur for funding. GIM acknowledges the support of the Belgian FNRS.
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