| アイテムタイプ |
学術雑誌論文 / Journal Article(1) |
| 公開日 |
2013-03-15 |
| タイトル |
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タイトル |
Electronic-structure modification of graphene on Ni(111) surface by the intercalation of a noble metal |
| 資源タイプ |
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資源タイプ識別子 |
http://purl.org/coar/resource_type/c_6501 |
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資源タイプ |
journal article |
| 著者 |
Hasegawa, Masayuki
Nishidate, Kazume
Hosokai, Takuya
Yoshimoto, Noriyuki
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| 著者(機関) |
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値 |
Soft-Path Engineering Research Center, Faculty of Engineering, Iwate University |
| 著者(機関) |
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値 |
Department of Electrical Engineering and Information Science, Faculty of Engineering, Iwate University |
| 著者(機関) |
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値 |
Department of Electrical Engineering and Information Science, Faculty of Engineering, Iwate University |
| 著者(機関) |
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値 |
Department of Materials Science and Engineering, Faculty of Engineering, Iwate University |
| 登録日 |
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日付 |
2013-03-15 |
| 書誌情報 |
Physical Review B
巻 87,
号 8,
p. 085439,
発行日 2013-02-25
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| ISSN |
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収録物識別子タイプ |
ISSN |
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収録物識別子 |
1098-0121 |
| Abstract |
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内容記述タイプ |
Other |
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内容記述 |
First-principles calculations based on the density functional theory supplemented with an empirical van der Waals interaction are used to explore the effect of Ag-atom intercalation on the electronic structure of graphene on Ni(111) surface. We first confirm that in the most stable configuration graphene is chemisorbed on Ni(111) with binding distance in good agreement with experiments. We also clarify the conflicting interplay of symmetry breaking of the graphene sublattice and hybridization of graphene π orbitals with Ni d states in the bandgap opening of graphene. Upon intercalation of Ag atoms in the interface of graphene/Ni(111), the characteristic energy bands of graphene recover with or without a bandgap depending on Ag coverage. The bandgap is largest for fractional Ag coverage of ∼1.3 monolayer (ML) and is appreciable for fractional Ag coverage. These bandgap openings are consistent with the recent experiments [ Varykhalov, Scholz, Kim and Rader Phys. Rev. B 82 121101 (2010)], which, however, have been claimed to be the results for 1 ML Ag coverage. Our calculations also demonstrate that an appreciable bandgap does not open when intercalated Ag atoms of high concentration form a flat layer, which mimics the situation of graphene/Ag(111). These results imply that the actual Ag coverage achieved in the experiments was different from 1 ML. A key role may be assigned to such a fractional Ag coverage, for which graphene–Ag distances are intermediate between those of chemisorption and physisorption, and a bandgap is induced by rather strong interactions with Ag atoms. The Ni(111) substrate plays only a role of supporting such a sparse Ag-atom distribution. Similar arguments also apply to the recent experiments on graphene/Au/Ru(0001) [ Enderlein, Kim, Bostwick, Rotenberg and Horn New J. Phys. 12 033014 (2010)] in which a substantial bandgap also opened in graphene for the claimed 1 ML Au coverage. |
| 出版者 |
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出版者 |
American Physical Society |
| 権利 |
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権利情報 |
(c)2013 American Physical Society |
| DOI |
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関連タイプ |
isIdenticalTo |
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識別子タイプ |
DOI |
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関連識別子 |
10.1103/PhysRevB.87.085439 |
| 著者版フラグ |
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出版タイプ |
VoR |
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出版タイプResource |
http://purl.org/coar/version/c_970fb48d4fbd8a85 |
prb-v87i8p085439.pdf (2.0 MB)
