Wave packet dynamical calculations for carbon nanostructures

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

doi:10.1007/978-94-017-7478-9_5

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 proceeding › Chapter (peer-reviewed) › peer-review

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 language	English
Title of host publication	NATO Science for Peace and Security Series B: Physics and Biophysics
Editors	Antonio Maffucci, Sergey Maksimenko
Place of Publication	Amsterdam
Publisher	Springer Verlag
Pages	89-102
Number of pages	14
Volume	none
ISBN (Print)	978-94-017-7476-5
DOIs	https://doi.org/10.1007/978-94-017-7478-9_5
Publication status	Published - 10 Apr 2016
Event	Workshop on Fundamental and Applied Nanoelectromagnetics, 2015 - Minsk, Belarus Duration: 25 May 2015 → 27 May 2015

Publication series

Name	NATO Science for Peace and Security Series B: Physics and Biophysics
Volume	none
ISSN (Print)	18746500

Conference

Conference	Workshop on Fundamental and Applied Nanoelectromagnetics, 2015
Country/Territory	Belarus
City	Minsk
Period	25/05/15 → 27/05/15

Keywords

Graphene
Quantum tunneling
Wave packet dynamics

Access to Document

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

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

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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.",

keywords = "Graphene, Quantum tunneling, Wave packet dynamics",

author = "Geza M{\'a}rk and P{\'e}ter Vancs{\'o} and Laszlo Bir{\'o} and Dmitry Kvashnin and Leonid Chernozatonskiy and Andrey Chaves and Khamdam Rakhimov and Philippe Lambin",

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editor = "Antonio Maffucci and Sergey Maksimenko",

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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 et al.
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 proceeding › Chapter (peer-reviewed) › peer-review

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

T2 - Workshop on Fundamental and Applied Nanoelectromagnetics, 2015

Y2 - 25 May 2015 through 27 May 2015

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). doi: 10.1007/978-94-017-7478-9_5

Wave packet dynamical calculations for carbon nanostructures

Abstract

Publication series

Conference

Keywords

Access to Document

Other files and links

Fingerprint

GRAPHENE: Graphene-driven revolutions in ICT and beyond, FP7 Flagship project Nr 604391

FAEMCAR: Fundamental and Applied Electromagnetics of Nano-Carbons, FP7 Marie Curie IRSES 318617

Cite this

Wave packet dynamical calculations for carbon nanostructures

Abstract

Publication series

Conference

Keywords

Access to Document

Other files and links

Fingerprint

Projects

GRAPHENE: Graphene-driven revolutions in ICT and beyond, FP7 Flagship project Nr 604391

FAEMCAR: Fundamental and Applied Electromagnetics of Nano-Carbons, FP7 Marie Curie IRSES 318617

Cite this