Journal
CHEMICAL PHYSICS LETTERS
Volume 701, Issue -, Pages 103-108Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2018.03.064
Keywords
Spin contamination error; Approximate spin projection method; Au/MgO; Dissociative adsorption
Funding
- JSPS KAKENHI [15J01822, 17H07396]
- Ministry of Education, Culture, Sports, Science, and Technology, Japan
- Grants-in-Aid for Scientific Research [17H07396, 15J01822] Funding Source: KAKEN
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Spin contamination error in the total energy of the Au-2/MgO system was estimated using the density functional theory/plane-wave scheme and approximate spin projection methods. This is the first investigation in which the errors in chemical phenomena on a periodic surface are estimated. The spin contamination error of the system was 0.06 eV. This value is smaller than that of the dissociation of Au-2 in the gas phase (0.10 eV). This is because of the destabilization of the singlet spin state due to the weakening of the Au-Au interaction caused by the Au-MgO interaction. (C) 2018 Elsevier B.V. All rights reserved.
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