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Open AccessArticle

Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface

1
Research Institute of Electrochemical Energy, National Institute of Advanced Industrial Science and Technology (AIST), 1-8-31, Midorigaoka, Ikeda, Osaka 563-8577, Japan
2
Department of Chemistry, Graduate School of Science, Osaka University, 1-1, Machikaneyama, Toyonaka, Osaka 560-0043, Japan
3
Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo Ohara, Nishikyo, Kyoto 615-8245, Japan
*
Author to whom correspondence should be addressed.
Academic Editors: Yasutaka Kitagawa, Ryohei Kishi and Masayoshi Nakano
Molecules 2019, 24(3), 505; https://doi.org/10.3390/molecules24030505
Received: 28 December 2018 / Revised: 28 January 2019 / Accepted: 30 January 2019 / Published: 30 January 2019
(This article belongs to the Special Issue Open-Shell Systems for Functional Materials)
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. View Full-Text
Keywords: spin contamination error; open-shell structure; static electronic correlation; Au cluster; gold catalyst; dimerization; molecule/surface interaction spin contamination error; open-shell structure; static electronic correlation; Au cluster; gold catalyst; dimerization; molecule/surface interaction
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Tada, K.; Maruyama, T.; Koga, H.; Okumura, M.; Tanaka, S. Extent of Spin Contamination Errors in DFT/Plane-wave Calculation of Surfaces: A Case of Au Atom Aggregation on a MgO Surface. Molecules 2019, 24, 505.

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