{"created":"2021-03-01T06:37:23.743222+00:00","id":29228,"links":{},"metadata":{"_buckets":{"deposit":"743fa617-42f5-48cf-b432-e07c3e5755c2"},"_deposit":{"id":"29228","owners":[],"pid":{"revision_id":0,"type":"depid","value":"29228"},"status":"published"},"_oai":{"id":"oai:nagoya.repo.nii.ac.jp:00029228","sets":["336:695:696"]},"author_link":["95827","95828","95829","95830","95831","95832","95833","95834","95835","95836"],"item_10_biblio_info_6":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2014-07-11","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"1","bibliographicPageStart":"4411","bibliographicVolumeNumber":"5","bibliographic_titles":[{"bibliographic_title":"Nature Communications","bibliographic_titleLang":"en"}]}]},"item_10_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"The neutral radical 1,3,5-trithia-2,4,6-triazapentalenyl (TTTA) is a prototype of molecule-based bistable materials. TTTA crystals undergo a first-order phase transition between their low-temperature diamagnetic and high-temperature paramagnetic phases, with a large hysteresis loop that encompasses room temperature. Here, based on ab initio molecular dynamics simulations and new X-ray measurements, we uncover that the regular stacking motif of the high-temperature polymorph is the result of a fast intra-stack pair-exchange dynamics, whereby TTTA radicals continually exchange the adjacent TTTA neighbour (upper or lower) with which they form an eclipsed dimer. Such unique dynamics, observed in the paramagnetic phase within the whole hysteresis loop, is the origin of a significant vibrational entropic gain in the low-temperature to high-temperature transition and thereby it plays a key role in driving the phase transition. This finding provides a new key concept that needs to be explored for the rational design of novel molecule-based bistable magnetic materials.","subitem_description_language":"en","subitem_description_type":"Abstract"}]},"item_10_publisher_32":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Nature","subitem_publisher_language":"en"}]},"item_10_relation_11":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"https://doi.org/10.1038/ncomms5411","subitem_relation_type_select":"DOI"}}]},"item_10_rights_12":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Nature Communications articles are published open access under a CC BY license (Creative Commons Attribution 4.0 International License).","subitem_rights_language":"en"}]},"item_10_select_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_select_item":"publisher"}]},"item_10_source_id_62":{"attribute_name":"ISSN（Online）","attribute_value_mlt":[{"subitem_source_identifier":"2041-1723","subitem_source_identifier_type":"EISSN"}]},"item_1615787544753":{"attribute_name":"出版タイプ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_970fb48d4fbd8a85","subitem_version_type":"VoR"}]},"item_access_right":{"attribute_name":"アクセス権","attribute_value_mlt":[{"subitem_access_right":"open access","subitem_access_right_uri":"http://purl.org/coar/access_right/c_abf2"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Vela, Sergi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95827","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Mota, Fernando","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95828","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Deumal, Mercè","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95829","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Suizu, Rie","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95830","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Shuku, Yoshiaki","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95831","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Mizuno, Asato","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95832","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Awaga, Kunio","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95833","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Shiga, Motoyuki","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95834","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Novoa, Juan J","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95835","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Ribas-Arino, Jordi","creatorNameLang":"en"}],"nameIdentifiers":[{"nameIdentifier":"95836","nameIdentifierScheme":"WEKO"}]}]},"item_files":{"attribute_name":"ファイル情報","attribute_type":"file","attribute_value_mlt":[{"accessrole":"open_date","date":[{"dateType":"Available","dateValue":"2020-01-29"}],"displaytype":"detail","filename":"ncomms5411.pdf","filesize":[{"value":"1.4 MB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"ncomms5411","objectType":"fulltext","url":"https://nagoya.repo.nii.ac.jp/record/29228/files/ncomms5411.pdf"},"version_id":"721ce956-13f7-4047-934c-0a88c81108ed"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Magnetic properties and materials","subitem_subject_scheme":"Other"},{"subitem_subject":"Phase transitions and critical phenomena","subitem_subject_scheme":"Other"},{"subitem_subject":"Thermodynamics","subitem_subject_scheme":"Other"}]},"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":"The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials","subitem_title_language":"en"}]},"item_type_id":"10","owner":"1","path":["696"],"pubdate":{"attribute_name":"PubDate","attribute_value":"2020-01-29"},"publish_date":"2020-01-29","publish_status":"0","recid":"29228","relation_version_is_last":true,"title":["The key role of vibrational entropy in the phase transitions of dithiazolyl-based bistable magnetic materials"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-01-16T04:22:23.089737+00:00"}