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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. 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  1. 学術雑誌論文
  2. その他
  1. 部局別インデックス
  2. 工学部

Adsorption of diatomic molecules on iron tape-porphyrin : A comparative study

http://hdl.handle.net/20.500.12000/48585
http://hdl.handle.net/20.500.12000/48585
91b99e88-cc35-48ce-b4e7-34849f0bc78e
名前 / ファイル ライセンス アクション
PhysRevB.77.195307.pdf PhysRevB.77.195307.pdf
Item type デフォルトアイテムタイプ(フル)(1)
公開日 2021-06-18
タイトル
タイトル Adsorption of diatomic molecules on iron tape-porphyrin : A comparative study
言語 en
作成者 Nguyen, Tien Quang

× Nguyen, Tien Quang

en Nguyen, Tien Quang

Escaño Mary, Clare Sison

× Escaño Mary, Clare Sison

ja Escaño Mary, Clare Sison

Shimoji, Nobuaki

× Shimoji, Nobuaki

en Shimoji, Nobuaki

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
権利情報
言語 ja
権利情報 ©2008 American Physical Society
内容記述
内容記述タイプ Other
内容記述 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 π^* 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_<xz> and d_<yz> orbitals of the Fe atom and π^* orbitals. For O_2 adsorbed on FeTP, the hybridization of the d_z2 orbital of the Fe atom and π* orbitals plays the key role in O_2–iron 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_<xz> and d_<yz> orbitals of the Fe atom and π^* orbitals. For O_2 adsorbed on FeTP, the hybridization of the d_z2 orbital of the Fe atom and π* orbitals plays the key role in O_2–iron tape-porphyrin interaction.
内容記述タイプ Other
内容記述 論文
出版者
言語 en
出版者 American Physical Society
言語
言語 eng
資源タイプ
資源タイプ journal article
資源タイプ識別子 http://purl.org/coar/resource_type/c_6501
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
識別子
識別子 http://hdl.handle.net/20.500.12000/48585
識別子タイプ HDL
関連情報
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1103/PhysRevB.77.195307
関連識別子
識別子タイプ DOI
関連識別子 https://doi.org/10.1103/PhysRevB.77.195307
収録物識別子
収録物識別子タイプ ISSN
収録物識別子 2469-9950
収録物識別子タイプ ISSN
収録物識別子 2469-9969
収録物名
言語 en
収録物名 Physical Review B
書誌情報
号 77, p. 195307-1-195307-7
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