Wave Packet Dynamical Calculations for Carbon Nanostructures
Géza I. Márk
1
,
Péter Vancsó
1
,
László P. Biró
1
,
Leonid A. Chernozatonskii
2
,
Andrey Chaves
3
,
Khamdam Yu Rakhimov
4
,
Philippe Lambin
4
1
Publication type: Book Chapter
Publication date: 2016-04-08
SJR: —
CiteScore: 0.2
Impact factor: —
ISSN: 18746500, 18746535
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 Schrodinger- 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. I. et al. Wave Packet Dynamical Calculations for Carbon Nanostructures // NATO Science for Peace and Security Series B: Physics and Biophysics. 2016. pp. 89-102.
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Márk G. I., Vancsó P., Biró L. P., Kvashnin D. G., Chernozatonskii L. A., Chaves A., Rakhimov K. Yu., Lambin P. Wave Packet Dynamical Calculations for Carbon Nanostructures // NATO Science for Peace and Security Series B: Physics and Biophysics. 2016. pp. 89-102.
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TY - GENERIC
DO - 10.1007/978-94-017-7478-9_5
UR - https://doi.org/10.1007/978-94-017-7478-9_5
TI - Wave Packet Dynamical Calculations for Carbon Nanostructures
T2 - NATO Science for Peace and Security Series B: Physics and Biophysics
AU - Márk, Géza I.
AU - Vancsó, Péter
AU - Biró, László P.
AU - Kvashnin, Dmitry G.
AU - Chernozatonskii, Leonid A.
AU - Chaves, Andrey
AU - Rakhimov, Khamdam Yu
AU - Lambin, Philippe
PY - 2016
DA - 2016/04/08
PB - Springer Nature
SP - 89-102
SN - 1874-6500
SN - 1874-6535
ER -
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@incollection{2016_Márk,
author = {Géza I. Márk and Péter Vancsó and László P. Biró and Dmitry G. Kvashnin and Leonid A. Chernozatonskii and Andrey Chaves and Khamdam Yu Rakhimov and Philippe Lambin},
title = {Wave Packet Dynamical Calculations for Carbon Nanostructures},
publisher = {Springer Nature},
year = {2016},
pages = {89--102},
month = {apr}
}
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