Electronic Structure of Metallophthalocyanines, MPc (M = Fe, Co, Ni, Cu, Zn, Mg) and Fluorinated MPc.

Journal

The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903

Informations de publication

Date de publication:
20 May 2021
Historique:
pubmed: 8 5 2021
medline: 8 5 2021
entrez: 7 5 2021
Statut: ppublish

Résumé

We compute the electronic structure and optical excitation energies of metal-free and transition-metal phthalocyanines (H

Identifiants

DOI: 10.1021/acs.jpca.0c10766 PMID: 33961423
pubmed: 33961423
doi: 10.1021/acs.jpca.0c10766
doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

IM

Pagination

4055-4061

Auteurs

Qunfei Zhou (Q)

Materials Research Science and Engineering Center, Northwestern University, Evanston, Illinois 60208, United States.
Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, United States.
ORCID: 0000-0002-8499-1993

Zhen-Fei Liu (ZF)

Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States.
ORCID: 0000-0002-2423-8430

Tobin J Marks (TJ)

Materials Research Science and Engineering Center, Northwestern University, Evanston, Illinois 60208, United States.
Department of Chemistry and Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208, United States.
ORCID: 0000-0001-8771-0141

Pierre Darancet (P)

Center for Nanoscale Materials, Argonne National Laboratory, Argonne, Illinois 60439, United States.
Northwestern Argonne Institute for Science and Engineering, Evanston, Illinois 60208, United States.
ORCID: 0000-0002-5846-1673

Classifications MeSH