A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine-Reference-Cited by-同舟云学术

A DFT analysis of the ground and charge-transfer excited states of Sc3N@Ih–C80 fullerene coupled with metal-free and zinc-phthalocyanine

Published:2018 Issue:40 Volume:20 Page:25841-25848
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Amerikheirabadi Fatemeh¹²³⁴⁵,Diaz Carlos¹²³⁴,Mohan Neetha⁵²³⁴^ORCID,Zope Rajendra R.¹²³⁴⁵,Baruah Tunna¹²³⁴⁵

Affiliation:

1. Computational Science Program

2. The University of Texas at El Paso

3. El Paso

4. USA

5. Department of Physics

Abstract

Ground and charge transfer excited states of two co-facial donor–acceptor conjugates formed by noncovalent coupling of Sc₃N@–C₈₀ with H₂Pc and ZnPc chromophores are investigated using DFT calculations.

Funder

Basic Energy Sciences

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP03849J

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