Wave packet dynamical calculations for carbon nanostructures

Geza Márk, Péter Vancsó, Laszlo Biró, Dmitry Kvashnin , Leonid Chernozatonskiy, Andrey Chaves, Khamdam Rakhimov, Philippe Lambin

    Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter (peer-reviewed)

    Abstract

    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.
    Original languageEnglish
    Title of host publicationNATO Science for Peace and Security Series B: Physics and Biophysics
    EditorsAntonio Maffucci, Sergey Maksimenko
    Place of PublicationAmsterdam
    PublisherSpringer Verlag
    Pages89-102
    Number of pages14
    Volumenone
    ISBN (Print)978-94-017-7476-5
    DOIs
    Publication statusPublished - 10 Apr 2016
    EventWorkshop on Fundamental and Applied Nanoelectromagnetics, 2015 - Minsk, Belarus
    Duration: 25 May 201527 May 2015

    Publication series

    NameNATO Science for Peace and Security Series B: Physics and Biophysics
    Volumenone
    ISSN (Print)18746500

    Conference

    ConferenceWorkshop on Fundamental and Applied Nanoelectromagnetics, 2015
    CountryBelarus
    CityMinsk
    Period25/05/1527/05/15

    Keywords

    • Graphene
    • Quantum tunneling
    • Wave packet dynamics

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    Cite this

    Márk, G., Vancsó, P., Biró, L., Kvashnin , D., Chernozatonskiy, L., Chaves, A., Rakhimov, K., & Lambin, P. (2016). Wave packet dynamical calculations for carbon nanostructures. In A. Maffucci, & S. Maksimenko (Eds.), NATO Science for Peace and Security Series B: Physics and Biophysics (Vol. none, pp. 89-102). (NATO Science for Peace and Security Series B: Physics and Biophysics; Vol. none). Springer Verlag. https://doi.org/10.1007/978-94-017-7478-9_5