The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters-Reference-Cited by-同舟云学术

The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters

Published:2022 Issue:11 Volume:24 Page:6515-6524
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Guedes-Sobrinho Diego¹^ORCID,Orenha Renato P.²^ORCID,Parreira Renato L. T.²^ORCID,Nagurniak Glaucio R.³^ORCID,Da Silva Gabriel Reynald¹,Piotrowski Maurício J.⁴^ORCID

Affiliation:

1. Chemistry Department, Federal University of Paraná, CEP 81531-980, Curitiba, PR, Brazil

2. Núcleo de Pesquisas em Ciências Exatas e Tecnológicas, Universidade de Franca, Franca, SP, Brazil

3. Chemistry Department, Universidade Estadual de Ponta Grossa, Ponta Grossa, PR, Brazil

4. Department of Physics, Federal University of Pelotas, PO Box 354, 96010-900, Pelotas, RS, Brazil

Abstract

The complexity of Cu13, Ag13, and Au13 coinage-metal clusters was investigated through their energy contributions via a density functional theory study, considering improvements in the PBE functional, such as van der Waals (vdW) corrections, spin–orbit coupling (SOC), Hubbard term (+U), and their combinations.

Funder

Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Financiadora de Estudos e Projetos

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00148A