skip to main content

DOE PAGESDOE PAGES

This content will become publicly available on September 14, 2019

Title: A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine

Ground and charge transfer excited states of two co-facial donor–acceptor conjugates formed by noncovalent coupling of Sc 3 N@–C 80 with H 2 Pc and ZnPc chromophores are investigated using DFT calculations.
Authors:
 [1] ;  [2] ; ORCiD logo [3] ;  [1] ;  [1]
  1. Computational Science Program, The University of Texas at El Paso, El Paso, USA, Department of Physics
  2. Computational Science Program, The University of Texas at El Paso, El Paso, USA
  3. Department of Physics, The University of Texas at El Paso, El Paso, USA
Publication Date:
Grant/Contract Number:
SC0006818 and DE-SC0002168
Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Name: Physical Chemistry Chemical Physics Journal Volume: 20 Journal Issue: 40; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United Kingdom
Language:
English
OSTI Identifier:
1476368

Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., and Baruah, Tunna. A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine. United Kingdom: N. p., Web. doi:10.1039/C8CP03849J.
Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., & Baruah, Tunna. A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine. United Kingdom. doi:10.1039/C8CP03849J.
Amerikheirabadi, Fatemeh, Diaz, Carlos, Mohan, Neetha, Zope, Rajendra R., and Baruah, Tunna. 2018. "A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine". United Kingdom. doi:10.1039/C8CP03849J.
@article{osti_1476368,
title = {A DFT analysis of the ground and charge-transfer excited states of Sc 3 N@I h –C 80 fullerene coupled with metal-free and zinc-phthalocyanine},
author = {Amerikheirabadi, Fatemeh and Diaz, Carlos and Mohan, Neetha and Zope, Rajendra R. and Baruah, Tunna},
abstractNote = {Ground and charge transfer excited states of two co-facial donor–acceptor conjugates formed by noncovalent coupling of Sc 3 N@–C 80 with H 2 Pc and ZnPc chromophores are investigated using DFT calculations.},
doi = {10.1039/C8CP03849J},
journal = {Physical Chemistry Chemical Physics},
number = 40,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {10}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Design Rules for Donors in Bulk-Heterojunction Solar Cells—Towards 10 % Energy-Conversion Efficiency
journal, March 2006
  • Scharber, M. C.; Mühlbacher, D.; Koppe, M.
  • Advanced Materials, Vol. 18, Issue 6, p. 789-794
  • DOI: 10.1002/adma.200501717