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Open-boundary cluster model for calculation of adsorbate-surface electronic states
https://ouj.repo.nii.ac.jp/records/8235
https://ouj.repo.nii.ac.jp/records/823544fcc1d8-7cd5-439d-ab3f-6d0573824d43
名前 / ファイル | ライセンス | アクション |
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Open-boundary cluster model for calculation of adsorbate-surface electronic states (1.0 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2014-10-31 | |||||
タイトル | ||||||
タイトル | Open-boundary cluster model for calculation of adsorbate-surface electronic states | |||||
タイトル | ||||||
言語 | en | |||||
タイトル | Open-boundary cluster model for calculation of adsorbate-surface electronic states | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
著者 |
YASUIKE, Tomokazu
× YASUIKE, Tomokazu× NOBUSADA, Katsuyuki |
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抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | We have developed a simple embedded-cluster model approach to investigate adsorbate-surface systems. In our approach, the physically relevant subsystem is described as an open-quantum system by considering a model cluster subject to an outgoing-wave boundary condition at the edge. This open-boundary cluster model !OCM" is free from artificial waves reflected at the cluster edge, and thus the adsorbate properties computed with the OCM are almost independent of the model cluster size. The exact continuous density of states !DOS" of a one-dimensional periodic potential model is shown to be precisely reproduced with the OCM. The accurate DOS leads to an appropriate description of adsorbate-surface chemical bonding. Moreover, the openboundary treatment of the OCM allows us to evaluate the electron-transfer rate from the adsorbate to the surface, whereas the conventional cluster model does not give any information about such a dynamical process. |
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書誌情報 |
Physical Review B 巻 76, p. 235401, 発行日 2007-12-03 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 1098-0121 | |||||
DOI | ||||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1103/PhysRevB.76.235401 | |||||
権利 | ||||||
権利情報 | ©2007 The American Physical Society |