{"_buckets": {"deposit": "2b92eb20-3fc8-4317-ae19-2a7082458891"}, "_deposit": {"id": "2011593", "owners": [1], "pid": {"revision_id": 0, "type": "depid", "value": "2011593"}, "status": "published"}, "_oai": {"id": "oai:u-ryukyu.repo.nii.ac.jp:02011593", "sets": ["1642838338003", "1642838406845"]}, "author_link": [], "item_1617186331708": {"attribute_name": "Title", "attribute_value_mlt": [{"subitem_1551255647225": "Adsorption of diatomic molecules on iron tape-porphyrin : A comparative study", "subitem_1551255648112": "en"}]}, "item_1617186419668": {"attribute_name": "Creator", "attribute_type": "creator", "attribute_value_mlt": [{"creatorNames": [{"creatorName": "Nguyen, Tien Quang", "creatorNameLang": "en"}]}, {"creatorNames": [{"creatorName": "Esca\u00f1o Mary, Clare Sison", "creatorNameLang": "ja"}]}, {"creatorNames": [{"creatorName": "Shimoji, Nobuaki", "creatorNameLang": "en"}]}]}, "item_1617186476635": {"attribute_name": "Access Rights", "attribute_value_mlt": [{"subitem_1522299639480": "open access", "subitem_1600958577026": "http://purl.org/coar/access_right/c_abf2"}]}, "item_1617186499011": {"attribute_name": "Rights", "attribute_value_mlt": [{"subitem_1522650717957": "ja", "subitem_1522651041219": "\u00a92008 American Physical Society"}]}, "item_1617186626617": {"attribute_name": "Description", "attribute_value_mlt": [{"subitem_description": "We investigated the adsorption of diatomic molecules, CO, NO, and O_2, denoted by XO on iron tapeporphyrin  FeTP  using first-principles calculations based on density functional theory. In this work, we present the structure and electronic properties of iron tape-porphyrin and its complexes with CO, NO, and O_2. The binding of such diatomic molecules to FeTP gave rise to significant changes on both the geometric structure and electronic properties of FeTP. We found that in all FeTP complexes with diatomic molecules, the Fe atom moves out of the porphyrin plane toward the adsorbed molecule. The energy of the iron-diatomic molecule bond increases in the order of Fe-O_2  0.554 eV  Fe-CO  1.225 eV  Fe-NO  1.719 eV . At its stable position, the Fe-X-O angle increases in the order of Fe-C-O Fe-N-O Fe-O-O. The changes in geometric structure are in accordance with other density functional theory calculations and experimental results for porphyrin molecule. As regards the electronic properties, there appears an energy gap between the conduction band and valence band in CO-adsorbed and NO-adsorbed cases with a more pronounced energy gap in the former, while none was observed in the O_2-adsorbed case. We attribute these changes in electronic properties to the strong interaction involving the d orbitals of the Fe atom and the We investigated the adsorption of diatomic molecules, CO, NO, and O_2, denoted by XO on iron tapeporphyrin  FeTP  using first-principles calculations based on density functional theory. In this work, we present the structure and electronic properties of iron tape-porphyrin and its complexes with CO, NO, and O_2. The binding of such diatomic molecules to FeTP gave rise to significant changes on both the geometric structure and electronic properties of FeTP. We found that in all FeTP complexes with diatomic molecules, the Fe atom moves out of the porphyrin plane toward the adsorbed molecule. The energy of the iron-diatomic molecule bond increases in the order of Fe-O_2  0.554 eV  Fe-CO  1.225 eV  Fe-NO  1.719 eV . At its stable position, the Fe-X-O angle increases in the order of Fe-C-O Fe-N-O Fe-O-O. The changes in geometric structure are in accordance with other density functional theory calculations and experimental results for porphyrin molecule. As regards the electronic properties, there appears an energy gap between the conduction band and valence band in CO-adsorbed and NO-adsorbed cases with a more pronounced energy gap in the former, while none was observed in the O_2-adsorbed case. We attribute these changes in electronic properties to the strong interaction involving the d orbitals of the Fe atom and the \u03c0\uff3e* orbitals of diatomic molecules. Specifically, for the CO and NO adsorbed on FeTP cases, the change in electronic properties is attributed to the strong hybridization of d_\u003cxz\u003e and d_\u003cyz\u003e orbitals of the Fe atom and \u03c0\uff3e* orbitals. For O_2 adsorbed on FeTP, the hybridization of the d_z2 orbital of the Fe atom and \u03c0* orbitals plays the key role in O_2\u2013iron tape-porphyrin interaction.* orbitals of diatomic molecules. Specifically, for the CO and NO adsorbed on FeTP cases, the change in electronic properties is attributed to the strong hybridization of d_\u003cxz\u003e and d_\u003cyz\u003e orbitals of the Fe atom and \u03c0\uff3e* orbitals. For O_2 adsorbed on FeTP, the hybridization of the d_z2 orbital of the Fe atom and \u03c0* orbitals plays the key role in O_2\u2013iron tape-porphyrin interaction.", "subitem_description_type": "Other"}, {"subitem_description": "\u8ad6\u6587", "subitem_description_type": "Other"}]}, "item_1617186643794": {"attribute_name": "Publisher", "attribute_value_mlt": [{"subitem_1522300295150": "en", "subitem_1522300316516": "American Physical Society"}]}, "item_1617186702042": {"attribute_name": "Language", "attribute_value_mlt": [{"subitem_1551255818386": "eng"}]}, "item_1617186783814": {"attribute_name": "Identifier", "attribute_value_mlt": [{"subitem_identifier_type": "HDL", "subitem_identifier_uri": "http://hdl.handle.net/20.500.12000/48585"}]}, "item_1617186920753": {"attribute_name": "Source Identifier", "attribute_value_mlt": [{"subitem_1522646500366": "ISSN", "subitem_1522646572813": "2469-9950"}, {"subitem_1522646500366": "ISSN", "subitem_1522646572813": "2469-9969"}]}, "item_1617186941041": {"attribute_name": "Source Title", "attribute_value_mlt": [{"subitem_1522650068558": "en", "subitem_1522650091861": "Physical Review B"}]}, "item_1617187056579": {"attribute_name": "Bibliographic Information", "attribute_value_mlt": [{"bibliographicIssueNumber": "77", "bibliographicPageEnd": "195307-7", "bibliographicPageStart": "195307-1"}]}, "item_1617258105262": {"attribute_name": "Resource Type", "attribute_value_mlt": [{"resourcetype": "journal article", "resourceuri": "http://purl.org/coar/resource_type/c_6501"}]}, "item_1617265215918": {"attribute_name": "Version Type", "attribute_value_mlt": [{"subitem_1522305645492": "VoR", "subitem_1600292170262": "http://purl.org/coar/version/c_970fb48d4fbd8a85"}]}, "item_1617353299429": {"attribute_name": "Relation", "attribute_value_mlt": [{"subitem_1522306287251": {"subitem_1522306382014": "DOI", "subitem_1522306436033": "https://doi.org/10.1103/PhysRevB.77.195307"}}, {"subitem_1522306287251": {"subitem_1522306382014": "DOI", "subitem_1522306436033": "https://doi.org/10.1103/PhysRevB.77.195307"}}]}, "item_1617605131499": {"attribute_name": "File", "attribute_type": "file", "attribute_value_mlt": [{"accessrole": "open_access", "download_preview_message": "", "file_order": 0, "filename": "PhysRevB.77.195307.pdf", "future_date_message": "", "is_thumbnail": false, "mimetype": "", "size": 0, "url": {"objectType": "fulltext", "url": "https://u-ryukyu.repo.nii.ac.jp/record/2011593/files/PhysRevB.77.195307.pdf"}, "version_id": "9bfa2514-5da1-42dd-bb85-6aa122e580f7"}]}, "item_title": "Adsorption of diatomic molecules on iron tape-porphyrin : A comparative study", "item_type_id": "15", "owner": "1", "path": ["1642838338003", "1642838406845"], "permalink_uri": "http://hdl.handle.net/20.500.12000/48585", "pubdate": {"attribute_name": "PubDate", "attribute_value": "2021-06-18"}, "publish_date": "2021-06-18", "publish_status": "0", "recid": "2011593", "relation": {}, "relation_version_is_last": true, "title": ["Adsorption of diatomic molecules on iron tape-porphyrin : A comparative study"], "weko_shared_id": -1}