{"created":"2023-06-20T16:07:10.947735+00:00","id":31,"links":{},"metadata":{"_buckets":{"deposit":"4d6decc7-3a94-40df-8c68-2f2613f2d6de"},"_deposit":{"created_by":1,"id":"31","owners":[1],"pid":{"revision_id":0,"type":"depid","value":"31"},"status":"published"},"_oai":{"id":"oai:hyogo-u.repo.nii.ac.jp:00000031","sets":["6"]},"author_link":["243","245","244"],"item_3_biblio_info_7":{"attribute_name":"書誌情報","attribute_value_mlt":[{"bibliographicIssueDates":{"bibliographicIssueDate":"2009-05-14","bibliographicIssueDateType":"Issued"},"bibliographicIssueNumber":"12","bibliographicPageEnd":"2663","bibliographicPageStart":"2658","bibliographicVolumeNumber":"109","bibliographic_titles":[{"bibliographic_title":"International Journal of Quantum Chemistry"}]}]},"item_3_description_14":{"attribute_name":"フォーマット","attribute_value_mlt":[{"subitem_description":"application/pdf","subitem_description_type":"Other"}]},"item_3_description_4":{"attribute_name":"抄録","attribute_value_mlt":[{"subitem_description":"Recently several programs for the total cluster energy calculation have been developing in the DV-Xα method.   In this study, we have tried to calculate and compare total cluster energies of several diatomic molecules and model clusters of ionic conductors.   The total cluster energies of diatomic molecules have minimum near the equilibrium atomic distance of each molecules though the absolute value of the total cluster energy were slightly different each other.   In the case of the model cluster of the Li3N crystal, which is one of the typical Li ion conductors, we have obtained the energy change as a function of the site during the movement of a Li ion.   The energy change with the movement of the Li ion along the conduction path was considerably smaller than along other paths, consistent with the results by the band calculation and experiments.   The total cluster energy calculation method was enough useful for the discussion of the cluster energy.","subitem_description_type":"Abstract"}]},"item_3_publisher_27":{"attribute_name":"出版者","attribute_value_mlt":[{"subitem_publisher":"Wiley"}]},"item_3_relation_12":{"attribute_name":"DOI","attribute_value_mlt":[{"subitem_relation_type":"isVersionOf","subitem_relation_type_id":{"subitem_relation_type_id_text":"10.1002/qua.22084","subitem_relation_type_select":"DOI"}}]},"item_3_relation_34":{"attribute_name":"関係URI","attribute_value_mlt":[{"subitem_relation_name":[{"subitem_relation_name_text":"http://www3.interscience.wiley.com/journal/29830/home"}],"subitem_relation_type_id":{"subitem_relation_type_id_text":"http://www3.interscience.wiley.com/journal/29830/home","subitem_relation_type_select":"URI"}}]},"item_3_rights_13":{"attribute_name":"権利","attribute_value_mlt":[{"subitem_rights":"Copyright 2009 Wiley Periodicals, Inc."}]},"item_3_source_id_8":{"attribute_name":"ISSN","attribute_value_mlt":[{"subitem_source_identifier":"1097461X","subitem_source_identifier_type":"ISSN"}]},"item_3_version_type_15":{"attribute_name":"著者版フラグ","attribute_value_mlt":[{"subitem_version_resource":"http://purl.org/coar/version/c_ab4af688f83e57aa","subitem_version_type":"AM"}]},"item_creator":{"attribute_name":"著者","attribute_type":"creator","attribute_value_mlt":[{"creatorNames":[{"creatorName":"Kowada, Y"}],"nameIdentifiers":[{"nameIdentifier":"243","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Nishitani, W"}],"nameIdentifiers":[{"nameIdentifier":"244","nameIdentifierScheme":"WEKO"}]},{"creatorNames":[{"creatorName":"Ogasawara, K"}],"nameIdentifiers":[{"nameIdentifier":"245","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":"2021-12-06"}],"displaytype":"detail","filename":"kowada_2009_05.pdf","filesize":[{"value":"139.6 kB"}],"format":"application/pdf","licensetype":"license_note","mimetype":"application/pdf","url":{"label":"kowada_2009_05.pdf","url":"https://hyogo-u.repo.nii.ac.jp/record/31/files/kowada_2009_05.pdf"},"version_id":"26a4e88e-e086-4f83-85ba-04583bb23df6"}]},"item_keyword":{"attribute_name":"キーワード","attribute_value_mlt":[{"subitem_subject":"Li ion conductor","subitem_subject_scheme":"Other"},{"subitem_subject":"theoretical calculation","subitem_subject_scheme":"Other"},{"subitem_subject":"first principle MO method","subitem_subject_scheme":"Other"},{"subitem_subject":"the DV-X  cluster method","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":"Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method","item_titles":{"attribute_name":"タイトル","attribute_value_mlt":[{"subitem_title":"Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method"}]},"item_type_id":"3","owner":"1","path":["6"],"pubdate":{"attribute_name":"公開日","attribute_value":"2010-07-23"},"publish_date":"2010-07-23","publish_status":"0","recid":"31","relation_version_is_last":true,"title":["Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method"],"weko_creator_id":"1","weko_shared_id":-1},"updated":"2023-06-21T00:50:46.112374+00:00"}