Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface.
Au cluster
dimerization
gold catalyst
molecule/surface interaction.
open-shell structure
spin contamination error
static electronic correlation
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
30 Jan 2019
30 Jan 2019
Historique:
received:
28
12
2018
revised:
28
01
2019
accepted:
30
01
2019
entrez:
2
2
2019
pubmed:
2
2
2019
medline:
21
5
2019
Statut:
epublish
Résumé
The aggregation of Au atoms onto a Au dimer (Au₂) on a MgO (001) surface was calculated by restricted (spin-un-polarized) and unrestricted (spin-polarized) density functional theory calculations with a plane-wave basis and the approximate spin projection (AP) method. The unrestricted calculations included spin contamination errors of 0.0⁻0.1 eV, and the errors were removed using the AP method. The potential energy curves for the aggregation reaction estimated by the restricted and unrestricted calculations were different owing to the estimation of the open-shell structure by the unrestricted calculations. These results show the importance of the open-shell structure and correction of the spin contamination error for the calculation of small-cluster-aggregations and molecule dimerization on surfaces.
Identifiants
pubmed: 30704148
pii: molecules24030505
doi: 10.3390/molecules24030505
pmc: PMC6385026
pii:
doi:
Substances chimiques
Magnesium Oxide
3A3U0GI71G
Gold
7440-57-5
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Subventions
Organisme : Japan Society for the Promotion of Science
ID : 17H07396
Déclaration de conflit d'intérêts
The authors declare no conflicts of interest.
Références
Phys Rev B Condens Matter. 1992 Sep 15;46(11):6671-6687
pubmed: 10002368
Phys Rev B Condens Matter. 1993 Jan 1;47(1):558-561
pubmed: 10004490
Phys Rev B Condens Matter. 1994 May 15;49(20):14251-14269
pubmed: 10010505
Chem Rev. 2004 Feb;104(2):459-508
pubmed: 14871132
Science. 2005 Jan 21;307(5708):403-7
pubmed: 15662008
Science. 2005 Jan 28;307(5709):555-8
pubmed: 15681379
Phys Rev Lett. 2006 Apr 14;96(14):146804
pubmed: 16712109
J Phys Chem B. 2005 Apr 28;109(16):8040-8
pubmed: 16851939
Nat Mater. 2006 Nov;5(11):909-13
pubmed: 17041585
J Comput Chem. 2007 Apr 15;28(5):899-908
pubmed: 17238168
Chem Commun (Camb). 2008 Mar 14;(10):1148-64
pubmed: 18309405
J Chem Phys. 2010 Feb 21;132(7):074107
pubmed: 20170215
J Phys Chem A. 2010 Aug 5;114(30):7967-74
pubmed: 20666543
J Chem Phys. 2011 Feb 14;134(6):064111
pubmed: 21322665
J Phys Chem A. 2011 Jun 9;115(22):5625-31
pubmed: 21568304
J Phys Condens Matter. 2009 Feb 25;21(8):084204
pubmed: 21817356
J Phys Condens Matter. 2012 May 2;24(17):175005
pubmed: 22481123
J Phys Chem A. 2012 Nov 8;116(44):10864-9
pubmed: 23088261
Chem Rev. 2014 Jan 8;114(1):429-92
pubmed: 24102410
Phys Chem Chem Phys. 2015 Sep 14;17(34):22342-60
pubmed: 26248205
J Chem Theory Comput. 2005 Sep;1(5):972-85
pubmed: 26641913
Faraday Discuss. 2017 Jun 2;198:83-106
pubmed: 28276543
Nanoscale. 2018 Sep 13;10(35):16499-16507
pubmed: 29872826
Inorg Chem. 2018 Oct 15;57(20):12769-12776
pubmed: 30256625
Phys Rev B Condens Matter. 1994 Dec 15;50(24):17953-17979
pubmed: 9976227
Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186
pubmed: 9984901
Phys Rev B Condens Matter. 1990 Apr 15;41(11):7892-7895
pubmed: 9993096