WEKO3
アイテム
{"_buckets": {"deposit": "419ef2df-c3eb-4194-90c6-4a9a81b0f280"}, "_deposit": {"id": "12285", "owners": [], "pid": {"revision_id": 0, "type": "depid", "value": "12285"}, "status": "published"}, "_oai": {"id": "oai:nagoya.repo.nii.ac.jp:00012285", "sets": ["696"]}, "author_link": ["38790", "38791", "38792", "38793", "38794"], "item_10_biblio_info_6": {"attribute_name": "書誌情報", "attribute_value_mlt": [{"bibliographicIssueDates": {"bibliographicIssueDate": "2010-06", "bibliographicIssueDateType": "Issued"}, "bibliographicIssueNumber": "21", "bibliographicPageEnd": "214705", "bibliographicPageStart": "214705", "bibliographicVolumeNumber": "132", "bibliographic_titles": [{"bibliographic_title": "THE JOURNAL OF CHEMICAL PHYSICS", "bibliographic_titleLang": "en"}]}]}, "item_10_description_4": {"attribute_name": "抄録", "attribute_value_mlt": [{"subitem_description": "Starting from the structure of the (TTM-TTP)I3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature, symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties.", "subitem_description_language": "en", "subitem_description_type": "Abstract"}]}, "item_10_identifier_60": {"attribute_name": "URI", "attribute_value_mlt": [{"subitem_identifier_type": "HDL", "subitem_identifier_uri": "http://hdl.handle.net/2237/14165"}, {"subitem_identifier_type": "DOI", "subitem_identifier_uri": "http://dx.doi.org/10.1063/1.3432764"}]}, "item_10_publisher_32": {"attribute_name": "出版者", "attribute_value_mlt": [{"subitem_publisher": "American Institute of Physics", "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/10.1063/1.3432764", "subitem_relation_type_select": "DOI"}}]}, "item_10_rights_12": {"attribute_name": "権利", "attribute_value_mlt": [{"subitem_rights": "Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.", "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_7": {"attribute_name": "ISSN", "attribute_value_mlt": [{"subitem_source_identifier": "0021-9606", "subitem_source_identifier_type": "PISSN"}]}, "item_10_text_14": {"attribute_name": "フォーマット", "attribute_value_mlt": [{"subitem_text_value": "application/pdf"}]}, "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": "Bonnet, Marie-Laure", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38790", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Robert, Vincent", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38791", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Tsuchiizu, Masahisa", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38792", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Omori, Yukiko", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38793", "nameIdentifierScheme": "WEKO"}]}, {"creatorNames": [{"creatorName": "Suzumura, Yoshikazu", "creatorNameLang": "en"}], "nameIdentifiers": [{"nameIdentifier": "38794", "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": "2018-02-20"}], "displaytype": "detail", "download_preview_message": "", "file_order": 0, "filename": "GetPDFServlet.pdf", "filesize": [{"value": "532.9 kB"}], "format": "application/pdf", "future_date_message": "", "is_thumbnail": false, "licensetype": "license_note", "mimetype": "application/pdf", "size": 532900.0, "url": {"label": "GetPDFServlet.pdf", "objectType": "fulltext", "url": "https://nagoya.repo.nii.ac.jp/record/12285/files/GetPDFServlet.pdf"}, "version_id": "7ff8e048-39ed-4297-ac36-14dd7772c9b5"}]}, "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": "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3", "item_titles": {"attribute_name": "タイトル", "attribute_value_mlt": [{"subitem_title": "Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3", "subitem_title_language": "en"}]}, "item_type_id": "10", "owner": "1", "path": ["696"], "permalink_uri": "http://hdl.handle.net/2237/14165", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2010-09-17"}, "publish_date": "2010-09-17", "publish_status": "0", "recid": "12285", "relation": {}, "relation_version_is_last": true, "title": ["Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3"], "weko_shared_id": -1}
Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3
http://hdl.handle.net/2237/14165
http://hdl.handle.net/2237/141655ebe1f59-d4ae-4b2f-b836-cd126301cf23
名前 / ファイル | ライセンス | アクション |
---|---|---|
![]() |
|
Item type | 学術雑誌論文 / Journal Article(1) | |||||
---|---|---|---|---|---|---|
公開日 | 2010-09-17 | |||||
タイトル | ||||||
タイトル | Intramolecular charge ordering in the multi molecular orbital system (TTM-TTP)I3 | |||||
言語 | en | |||||
著者 |
Bonnet, Marie-Laure
× Bonnet, Marie-Laure× Robert, Vincent× Tsuchiizu, Masahisa× Omori, Yukiko× Suzumura, Yoshikazu |
|||||
アクセス権 | ||||||
アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. | |||||
抄録 | ||||||
内容記述 | Starting from the structure of the (TTM-TTP)I3 molecular-based material, we examine the characteristics of frontier molecular orbitals using ab initio (CASSCF/CASPT2) configurations interaction calculations. It is shown that the singly occupied and second-highest-occupied molecular orbitals are close to each other, i.e., this compound should be regarded as a two-orbital system. By dividing virtually the [TTM-TTP] molecule into three fragments, an effective model is constructed to rationalize the origin of this picture. In order to investigate the low-temperature, symmetry breaking experimentally observed in the crystal, the electronic distribution in a pair of [TTM-TTP] molecules is analyzed from CASPT2 calculations. Our inspection supports and explains the speculated intramolecular charge ordering which is likely to give rise to low-energy magnetic properties. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | American Institute of Physics | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプresource | http://purl.org/coar/resource_type/c_6501 | |||||
タイプ | journal article | |||||
出版タイプ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1063/1.3432764 | |||||
ISSN | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 0021-9606 | |||||
書誌情報 |
en : THE JOURNAL OF CHEMICAL PHYSICS 巻 132, 号 21, p. 214705-214705, 発行日 2010-06 |
|||||
フォーマット | ||||||
application/pdf | ||||||
著者版フラグ | ||||||
値 | publisher | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/14165 | |||||
識別子タイプ | HDL | |||||
URI | ||||||
識別子 | http://dx.doi.org/10.1063/1.3432764 | |||||
識別子タイプ | DOI |