skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on October 7, 2020

Title: Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics

Abstract

Time-resolved simulation study has been carried out to explain anti-Fermi Golden rule order of charge transfer rates measured at the interfaces of Zn-phthalocyanine molecule with single-layer graphene and double-layer graphene.

Authors:
 [1];  [2];  [1];  [3]; ORCiD logo [4]; ORCiD logo [5]; ORCiD logo [6]; ORCiD logo [2]
  1. Department of Physics, Sharif University of Technology, Tehran, Iran
  2. Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, USA
  3. Department of Chemistry, Amirkabir University of Technology, Tehran, Iran
  4. School of Chemistry, Cardiff University, Cardiff, UK
  5. Department of Chemistry, University of Southern California, Los Angeles, USA
  6. Department of Physics, Sharif University of Technology, Tehran, Iran, Institute for Nanoscience and Nanotechnology
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1570485
Grant/Contract Number:  
SC0014429
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print) Journal Volume: 21 Journal Issue: 41; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Mehdipour, Hamid, Smith, Brendan A., Rezakhani, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H., Prezhdo, Oleg V., Moshfegh, Alireza Z., and Akimov, Alexey V. Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. United Kingdom: N. p., 2019. Web. doi:10.1039/C9CP04100A.
Mehdipour, Hamid, Smith, Brendan A., Rezakhani, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H., Prezhdo, Oleg V., Moshfegh, Alireza Z., & Akimov, Alexey V. Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. United Kingdom. doi:10.1039/C9CP04100A.
Mehdipour, Hamid, Smith, Brendan A., Rezakhani, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H., Prezhdo, Oleg V., Moshfegh, Alireza Z., and Akimov, Alexey V. Thu . "Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics". United Kingdom. doi:10.1039/C9CP04100A.
@article{osti_1570485,
title = {Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics},
author = {Mehdipour, Hamid and Smith, Brendan A. and Rezakhani, Ali T. and Tafreshi, Saeedeh S. and de Leeuw, Nora H. and Prezhdo, Oleg V. and Moshfegh, Alireza Z. and Akimov, Alexey V.},
abstractNote = {Time-resolved simulation study has been carried out to explain anti-Fermi Golden rule order of charge transfer rates measured at the interfaces of Zn-phthalocyanine molecule with single-layer graphene and double-layer graphene.},
doi = {10.1039/C9CP04100A},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 41,
volume = 21,
place = {United Kingdom},
year = {2019},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on October 7, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495