First-Principles Modeling of Bottom-Up Synthesis of Carbon Quantum Dots
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
First-Principles Modeling of Bottom-Up Synthesis of Carbon Quantum Dots
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| Автор |
Boukhvalov, D. W.
Osipov, V. Y. |
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| Тематика |
CARBON QUANTUM DOTS
MOLECULAR ASSEMBLY NANOCRYSTAL GROWTH NUCLEATION CENTERS SELF-ORGANIZATION IN LIQUID MEDIUM |
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| Описание |
In this work, we report the results of various scenarios related to the initial stages in the assembly of carbon quantum dots (CQDs) from citric acid (CA) or o-phenylenediamine (OPD). The results of the step-by-step simulations of the synthesis demonstrate that all possible scenarios of CQD assembly are different from those previously proposed. For example, in synthesizing CQDs from citric acid, each addition of a new carbon ring to the growing nanographene leads to the appearance of the carbonyl (C=O) groups on the edges and carboxyl (–COOH) groups in the interior parts of the nanographenes. Even the initial steps of CQD assembly from CA are accompanied by the formation of bushy structures from carboxyl and –CH2–COOH groups on the edges. On the other hand, in manufacturing CQDs from OPD, the formation of flat nanographenes is extremely energetically favorable. This result is in qualitative agreement with a very high yield of synthesized CQDs from OPD. However, the discussed process of nanographene formation proceeds simultaneously with the oxidation of newly formed nanographenes in a medium of superheated water accompanied by the appearance of C–OH bonds in the internal parts of newly formed sp2- carbon species or even in their etching. For both cases, the scenario of eliminating excessive carboxyl or hydroxyl groups by forming interlayer C–C bonds between two adjacent nanographenes is estimated as possible. © 2023 by the authors.
Russian Science Foundation, RSF: 21-12-00392; Ioffe Institute: 0040-2019-0013 D.W.B. acknowledges support from the Russian Science Foundation (Project No 21-12-00392). V.Y.O. acknowledges the support from Ioffe Institute (project no. 0040-2019-0013). |
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| Дата |
2024-04-05T16:24:23Z
2024-04-05T16:24:23Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
Boukhvalov, D & Osipov, V 2023, 'First-Principles Modeling of Bottom-Up Synthesis of Carbon Quantum Dots', Crystals, Том. 13, № 5, 716. https://doi.org/10.3390/cryst13050716
Boukhvalov, D., & Osipov, V. (2023). First-Principles Modeling of Bottom-Up Synthesis of Carbon Quantum Dots. Crystals, 13(5), [716]. https://doi.org/10.3390/cryst13050716 2073-4352 Final All Open Access, Gold https://www.scopus.com/inward/record.uri?eid=2-s2.0-85160426042&doi=10.3390%2fcryst13050716&partnerID=40&md5=36dd552f64593f35877b63bdb0a26415 https://www.mdpi.com/2073-4352/13/5/716/pdf?version=1682392972 http://elar.urfu.ru/handle/10995/130524 10.3390/cryst13050716 85160426042 000996975700001 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//21-12-00392
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
MDPI
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| Источник |
Crystals
Crystals |
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