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

Fingerprint

Wave packets
Nanostructures
wave packets
Carbon
Graphite
carbon
Graphene
Nanotubes
graphene
computational mechanics
Fourier Analysis
Mechanics
Nanosystems
Nanoelectronics
Quantum theory
Dirac equation
Electrons
Transport properties
quantum mechanics
Structural properties

Keywords

  • Graphene
  • Quantum tunneling
  • Wave packet dynamics

Cite this

Márk, G., Vancsó, P., Biró, L., Kvashnin , D., Chernozatonskiy, L., Chaves, A., ... 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). Amsterdam: Springer Verlag. https://doi.org/10.1007/978-94-017-7478-9_5
Márk, Geza ; Vancsó, Péter ; Biró, Laszlo ; Kvashnin , Dmitry ; Chernozatonskiy, Leonid ; Chaves, Andrey ; Rakhimov, Khamdam ; Lambin, Philippe. / Wave packet dynamical calculations for carbon nanostructures. NATO Science for Peace and Security Series B: Physics and Biophysics. editor / Antonio Maffucci ; Sergey Maksimenko. Vol. none Amsterdam : Springer Verlag, 2016. pp. 89-102 (NATO Science for Peace and Security Series B: Physics and Biophysics).
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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 Schr{\"o}dinger- 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.",
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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, NATO Science for Peace and Security Series B: Physics and Biophysics, vol. none, Springer Verlag, Amsterdam, pp. 89-102, Workshop on Fundamental and Applied Nanoelectromagnetics, 2015, Minsk, Belarus, 25/05/15. https://doi.org/10.1007/978-94-017-7478-9_5

Wave packet dynamical calculations for carbon nanostructures. / Márk, Geza; Vancsó, Péter; Biró, Laszlo; Kvashnin , Dmitry; Chernozatonskiy, Leonid; Chaves, Andrey; Rakhimov, Khamdam; Lambin, Philippe.

NATO Science for Peace and Security Series B: Physics and Biophysics. ed. / Antonio Maffucci; Sergey Maksimenko. Vol. none Amsterdam : Springer Verlag, 2016. p. 89-102 (NATO Science for Peace and Security Series B: Physics and Biophysics; Vol. none).

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

TY - CHAP

T1 - Wave packet dynamical calculations for carbon nanostructures

AU - Márk, Geza

AU - Vancsó, Péter

AU - Biró, Laszlo

AU - Kvashnin , Dmitry

AU - Chernozatonskiy, Leonid

AU - Chaves, Andrey

AU - Rakhimov, Khamdam

AU - Lambin, Philippe

PY - 2016/4/10

Y1 - 2016/4/10

N2 - 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.

AB - 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.

KW - Graphene

KW - Quantum tunneling

KW - Wave packet dynamics

UR - http://link.springer.com/chapter/10.1007%2F978-94-017-7478-9_5

U2 - 10.1007/978-94-017-7478-9_5

DO - 10.1007/978-94-017-7478-9_5

M3 - Chapter (peer-reviewed)

AN - SCOPUS:84964832772

SN - 978-94-017-7476-5

VL - none

T3 - NATO Science for Peace and Security Series B: Physics and Biophysics

SP - 89

EP - 102

BT - NATO Science for Peace and Security Series B: Physics and Biophysics

A2 - Maffucci, Antonio

A2 - Maksimenko, Sergey

PB - Springer Verlag

CY - Amsterdam

ER -

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