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  4. TDDFT-Based Spin-Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects
 
research article

TDDFT-Based Spin-Orbit Couplings of 0D, 1D, and 2D Carbon Nanostructures: Static and Dynamical Effects

De Carvalho, F. Franco
•
Pignedoli, C. A.
•
Tavernelli, I.
2017
Journal Of Physical Chemistry C

Carbon nanostructures (CNS) constitute an important class of materials derived from graphene that share remarkable photophysical and photochemical properties of potential interest for a number of technological applications, ranging from electron transport and spintronics to heat conduction and solar energy conversion. In this work, we use linear-response time-dependent density functional theory (LR-TDDFT) for the calculation of spinorbit couplings (SOC) and intersystem crossing transitions in a number of CNS including: 0D quantum dots (C60 and graphene nanoflakes), 1D carbon nanotubes, and 2D graphene. The method developed in [J. Chem. Phys. 2014, 140, 144103] and [J. Chem. Phys. 2015, 143, 224105] is able to capture the dependence of the SOC values on subtle electronic structure differences characterizing the different 0D, 1D, and 2D CNS and on geometrical properties such as curvature and topological indices of carbon nanotubes. Compared to tight-binding calculations, our first-principles approach is able to reproduce very accurate results without the need of any ad-hoc parametrization. When combined with nonadiabatic dynamics, SOC can be used to compute intersystem crossing transitions between states of different spin multiplicities, opening new avenues in the study of the complex dynamics of photoexcited CNS. In particular, we analyze the dependence of the intersystem crossing rates on thermal structural fluctuations in a carbon nanoflake.

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Type
research article
DOI
10.1021/acs.jpcc.7b00331
Web of Science ID

WOS:000401402100055

Author(s)
De Carvalho, F. Franco
Pignedoli, C. A.
Tavernelli, I.
Date Issued

2017

Publisher

Amer Chemical Soc

Published in
Journal Of Physical Chemistry C
Volume

121

Issue

18

Start page

10140

End page

10152

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SB  
Available on Infoscience
July 10, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/139101
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