{"created":"2023-05-15T14:37:10.746302+00:00","id":47927,"links":{},"metadata":{"_buckets":{"deposit":"c29267dc-f4c5-47bb-9b16-5d8f07aa36dc"},"_deposit":{"created_by":1,"id":"47927","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"47927"},"status":"published"},"_oai":{"id":"oai:repo.qst.go.jp:00047927","sets":["1"]},"author_link":["481178","481179","481177","481181","481185","481187","481180","481175","481188","481189","481184","481176","481183","481182","481186"],"item_8_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2017-02","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"6","bibliographicPageEnd":"2375","bibliographicPageStart":"2369","bibliographicVolumeNumber":"9","bibliographic_titles":[{"bibliographic_title":"Nanoscale"}]}]},"item_8_description_5":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"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.","subitem_description_type":"Abstract"}]},"item_8_publisher_8":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Royal Society of Chemistry"}]},"item_8_relation_14":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1039/C6NR06308J","subitem_relation_type_select":"DOI"}}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"metadata only access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_14cb"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Ohtomo, Manabu"}],"nameIdentifiers":[{"nameIdentifier":"481175","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"山内, 泰"}],"nameIdentifiers":[{"nameIdentifier":"481176","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Sum, X."}],"nameIdentifiers":[{"nameIdentifier":"481177","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Kuzubov, A."}],"nameIdentifiers":[{"nameIdentifier":"481178","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Natalia, M."}],"nameIdentifiers":[{"nameIdentifier":"481179","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"アヴラモフ, パベル"}],"nameIdentifiers":[{"nameIdentifier":"481180","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"圓谷, 志郎"}],"nameIdentifiers":[{"nameIdentifier":"481181","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Matsumoto, Y."}],"nameIdentifiers":[{"nameIdentifier":"481182","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"楢本, 洋"}],"nameIdentifiers":[{"nameIdentifier":"481183","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"境, 誠司"}],"nameIdentifiers":[{"nameIdentifier":"481184","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"山内 泰","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"481185","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"アヴラモフ パベル","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"481186","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"圓谷 志郎","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"481187","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"楢本 洋","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"481188","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"境 誠司","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"481189","nameIdentifierScheme":"WEKO"}]}]},"item_language":{"attribute_name":"言語","attribute_value_mlt":[{"subitem_language":"eng"}]},"item_resource_type":{"attribute_name":"資源タイプ","attribute_value_mlt":[{"resourcetype":"journal article","resourceuri":"http://purl.org/coar/resource_type/c_6501"}]},"item_title":"Direct observation of site-selective hydrogenation and spin-polarization in hydrogenated hexagonal boron nitride on Ni(111). ","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Direct observation of site-selective hydrogenation and spin-polarization in hydrogenated hexagonal boron nitride on Ni(111). "}]},"item_type_id":"8","owner":"1","path":["1"],"pubdate":{"attribute_name":"公開日","attribute_value":"2017-05-01"},"publish_date":"2017-05-01","publish_status":"0","recid":"47927","relation_version_is_last":true,"title":["Direct observation of site-selective hydrogenation and spin-polarization in hydrogenated hexagonal boron nitride on Ni(111). "],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-05-15T23:33:58.569326+00:00"}