Accuracy of Cluster Model Calculations for Quasicrystal Surface
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- Sato Masanori
- Department of Physics and Astronomy, Kagoshima University
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- Hiroto Takanobu
- Research Network and Facility Services Division, National Institute for Materials Science
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- Matsushita Yoshitaka
- Research Network and Facility Services Division, National Institute for Materials Science
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- Nozawa Kazuki
- Department of Physics and Astronomy, Kagoshima University
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Description
<p>Accuracy of the adsorption energy on a quasicrystal surface calculated with the density functional theory and cluster models were discussed. Two types of cluster models of various sizes were tested to represent a fivefold surface of the Ag–In–Yb quasicrystal. Some cylindrical clusters caused unnaturally rippled potential energy surfaces regardless of the cluster thickness. However, it was confirmed that the ripples are disappeared with a cluster radius of 1.4 nm or larger. A similar trend was observed even in the hemispherical clusters, and also confirmed in their root mean square errors. It was concluded that both cluster models with a certain size are expected to give relative adsorption energy within an error of 0.15 eV.</p>
Journal
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- MATERIALS TRANSACTIONS
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MATERIALS TRANSACTIONS 62 (3), 350-355, 2021-03-01
The Japan Institute of Metals and Materials
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Details 詳細情報について
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- CRID
- 1390287297543048960
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- NII Article ID
- 130007990791
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- NII Book ID
- AA1151294X
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- ISSN
- 13475320
- 13459678
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- NDL BIB ID
- 031303463
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL Search
- Crossref
- CiNii Articles
- KAKEN
- OpenAIRE
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- Abstract License Flag
- Disallowed