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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

Abstract

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:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1476368
Grant/Contract Number:  
SC0006818 and DE-SC0002168
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: 20 Journal Issue: 40; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

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., 2018. 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. Wed . "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. PCCP (Print)},
number = 40,
volume = 20,
place = {United Kingdom},
year = {2018},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C8CP03849J

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Cited by: 3 works
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