Academic Journal
Charge Transfer in Molecular Cocrystals: A Plane Wave vs Localized-Orbital View─Structural Information Obtained from Calculated Raman and IR Phonons
| العنوان: | Charge Transfer in Molecular Cocrystals: A Plane Wave vs Localized-Orbital View─Structural Information Obtained from Calculated Raman and IR Phonons |
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| المؤلفون: | Biffoli, Fabio, Vanossi, Davide, Venuti, Elisabetta, Salzillo, Tommaso, Bonechi, Marco, Innocenti, Massimo, Pagliai, Marco, Fontanesi, Claudio |
| المساهمون: | Biffoli, Fabio, Vanossi, Davide, Venuti, Elisabetta, Salzillo, Tommaso, Bonechi, Marco, Innocenti, Massimo, Pagliai, Marco, Fontanesi, Claudio |
| سنة النشر: | 2024 |
| المجموعة: | Archivio della ricerca dell'Università di Modena e Reggio Emilia (Unimore: IRIS) |
| الوصف: | This article aims at laying the foundation for the development of electronic structure-property relationships in the field of charge-transfer (CT) organic semiconductors by studying the low-frequency phonon response of donor-acceptor (DA) compounds. In this article, it is shown and discussed how and why phonon frequencies and their delocalization depend on the interplay between single-molecule properties and crystal structures. These results are obtained by combining results from state-of-the-art quantum-mechanical calculations, carried out within both localized orbitals and a plane wave paradigm, with simple classical models. CT compounds obtained from perylene (Pery) as the donor and FnTCNQ (n = 0, 4) as the acceptors are considered. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| Relation: | info:eu-repo/semantics/altIdentifier/wos/WOS:001289129600001; volume:128; issue:33; firstpage:14046; lastpage:14055; journal:JOURNAL OF PHYSICAL CHEMISTRY. C; https://hdl.handle.net/11380/1365478 |
| DOI: | 10.1021/acs.jpcc.4c03470 |
| الاتاحة: | https://hdl.handle.net/11380/1365478 https://doi.org/10.1021/acs.jpcc.4c03470 |
| Rights: | info:eu-repo/semantics/openAccess |
| رقم الانضمام: | edsbas.E9A6220D |
| قاعدة البيانات: | BASE |
| DOI: | 10.1021/acs.jpcc.4c03470 |
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