Jump to main content
Jump to site search

Issue 39, 2018
Previous Article Next Article

Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X

Author affiliations

Abstract

We report a study on the non-adiabatic molecular dynamics (NA-MD) of the charge transfer (CT) process in the boron subphtalocyanine chloride (SubPc)/fullerene (C60) interface using our newly implemented Libra-X software package, which is based on an interface of the Libra NA-MD library and the GAMESS electronic structure software. In particular, we address the following aspects of the simulation protocol: (a) the choice of the potential used to treat interatomic interactions and its effect on the structures of the complex and CT rates; (b) the choice of the electronic structure methodology used; and (c) the choice of the trajectory surface hopping (TSH) methodology used. From our analysis of the electronic structure, we suggest that the distortion of the SubPc conical structure affects orbital localization and that the “breathing” motion of SubPc drives the CT process in SubPc/C60. This study illustrates that the choice of the TSH methodology and electronic decoherence are crucial for the CT simulation. We extend our analysis of CT in SubPc/(C60)n models by increasing the number of C60 molecules up to n = 4. We find that the details of the interfacial SubPc/(C60)n geometry determine the CT rate. Finally, we find the computed CT timescale to be in the range of 2.2–5.0 ps, which is in agreement with the experimentally determined timescale in the order of magnitude of ∼10 ps. The developed open-source Libra-X package is freely available on the Internet at https://github.com/Quantum-Dynamics-Hub/Libra-X.

Graphical abstract: Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X

Back to tab navigation

Supplementary files

Publication details

The article was received on 16 Jun 2018, accepted on 24 Sep 2018 and first published on 25 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP03841D
Citation: Phys. Chem. Chem. Phys., 2018,20, 25275-25294
  • Open access: Creative Commons BY license
  •   Request permissions

    Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X

    K. Sato, E. Pradhan, R. Asahi and A. V. Akimov, Phys. Chem. Chem. Phys., 2018, 20, 25275
    DOI: 10.1039/C8CP03841D

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements