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タイトル: | Cationic π-Stacking Columns of Coronene Molecules with Fully Charged and Charge-Disproportionated States |
著者: | Yoshida, Yukihiro https://orcid.org/0000-0003-4630-9559 (unconfirmed) Isomura, Kazuhide Maesato, Mitsuhiko https://orcid.org/0000-0001-6675-0531 (unconfirmed) Koretsune, Takashi Nakano, Yoshiaki https://orcid.org/0000-0003-3616-7286 (unconfirmed) Yamochi, Hideki https://orcid.org/0000-0002-0127-6530 (unconfirmed) Kishida, Hideo Saito, Gunzi |
著者名の別形: | 中野, 義明 |
発行日: | 8-Sep-2016 |
出版者: | American Chemical Society (ACS) |
誌名: | Crystal Growth & Design |
巻: | 16 |
号: | 10 |
開始ページ: | 5994 |
終了ページ: | 6000 |
抄録: | Electrochemical oxidation of a polycyclic aromatic hydrocarbon, coronene, with D6h symmetry in the presence of tetrahedral GaCl4– anions gave two cation salts, (coronene)(GaCl4) (1) and (coronene)5(GaCl4)2 (2), with unprecedented charge arrangements. Salt 1 involves π-stacking columns in a zigzag manner, which are composed of the crystallographically equivalent coronene monocations. First-principle calculations revealed that the dimerization of coronene cations gives rise to a band gap opening at the Fermi level, and thus, semiconducting behavior. On the other hand, in salt 2, two crystallographically independent coronene molecules (A and B) form π-stacking columns with an AABB repeating unit, which are flanked by another coronene molecule (C). The crystallographic features, such as interplanar distances and in-plane molecular distortions arising from the Jahn–Teller effect, as well as the first-principle calculations, strongly suggested the emergence of charge disproportionation within the π-stacking columns. As in the case of 1, the calculated band structure exhibits a band gap opening at the Fermi level, which corresponds to the observed semiconducting behavior. |
著作権等: | This document is the Accepted Manuscript version of a Published Work that appeared in final form in 'Crystal Growth & Design', copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/acs.cgd.6b01039. The full-text file will be made open to the public on 8 September 2017 in accordance with publisher's 'Terms and Conditions for Self-Archiving'. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 This is not the published version. Please cite only the published version. |
URI: | http://hdl.handle.net/2433/219021 |
DOI(出版社版): | 10.1021/acs.cgd.6b01039 |
出現コレクション: | 学術雑誌掲載論文等 |
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