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Direct observation of site-selective hydrogenation and spin-polarization in hydrogenated hexagonal boron nitride on Ni(111).
https://repo.qst.go.jp/records/47927
https://repo.qst.go.jp/records/47927f7063bbf-2195-4cb1-b00b-d5e657845df2
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-05-01 | |||||
| タイトル | ||||||
| タイトル | Direct observation of site-selective hydrogenation and spin-polarization in hydrogenated hexagonal boron nitride on Ni(111). | |||||
| 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 | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Ohtomo, Manabu
× Ohtomo, Manabu× 山内, 泰× Sum, X.× Kuzubov, A.× Natalia, M.× アヴラモフ, パベル× 圓谷, 志郎× Matsumoto, Y.× 楢本, 洋× 境, 誠司× 山内 泰× アヴラモフ パベル× 圓谷 志郎× 楢本 洋× 境 誠司 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We report structural analysis and spin-dependent band structure of hydrogenated boron nitride adsorbed on Ni(111). The atomic displacement studied by normal incidence x-ray standing wave (NIXSW) technique support H-B(fcc):N(top) model, in which hydrogen atoms are site-selectively chemisorbed on boron atoms and N atoms remain on top of Ni atoms. The distance between Ni plane and nitrogen plane did not change after hydrogenation, which implies that the interaction between Ni and N is 3d-π orbital mixing (donation and back-donation) even after hydrogenation of boron. The remaining π peaks in ultra-violet photoemission spectroscopy (UPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra are manifestation of rehybridization of sp2 into sp3 states, which is consistent with the N-B-N bonding angle derived from NIXSW measurement. The SPMDS measurement revealed the positive spin polarization appearing on hydrogenated h-BN, which is assigned to unpaired 2pz electrons localized on N atoms. Even though the atomic displacement is reproduced by the density functional theory (DFT) calculation with H-B(fcc):N(top) model, the experimental spin-dependent band structure was not reproduced by DFT possibly due to the self-interaction error (SIE). These results reinforce the site-selective hydrogenation on boron and pave the way for efficient design of BN nanomaterials for hydrogen storage. | |||||
| 書誌情報 |
Nanoscale 巻 9, 号 6, p. 2369-2375, 発行日 2017-02 |
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| 出版者 | ||||||
| 出版者 | Royal Society of Chemistry | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1039/C6NR06308J | |||||
