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Поле DC | Значение | Язык |
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dc.contributor.author | Boukhvalov, D. W. | en |
dc.contributor.author | Osipov, V. Y. | en |
dc.date.accessioned | 2024-04-05T16:24:23Z | - |
dc.date.available | 2024-04-05T16:24:23Z | - |
dc.date.issued | 2023 | - |
dc.identifier.citation | 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 | harvard_pure |
dc.identifier.citation | 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 | apa_pure |
dc.identifier.issn | 2073-4352 | - |
dc.identifier.other | Final | 2 |
dc.identifier.other | All Open Access, Gold | 3 |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85160426042&doi=10.3390%2fcryst13050716&partnerID=40&md5=36dd552f64593f35877b63bdb0a26415 | 1 |
dc.identifier.other | https://www.mdpi.com/2073-4352/13/5/716/pdf?version=1682392972 | |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/130524 | - |
dc.description.abstract | 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. | en |
dc.description.sponsorship | Russian Science Foundation, RSF: 21-12-00392; Ioffe Institute: 0040-2019-0013 | en |
dc.description.sponsorship | 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). | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | MDPI | en |
dc.relation | info:eu-repo/grantAgreement/RSF//21-12-00392 | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.rights | cc-by | other |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | unpaywall |
dc.source | Crystals | 2 |
dc.source | Crystals | en |
dc.subject | CARBON QUANTUM DOTS | en |
dc.subject | MOLECULAR ASSEMBLY | en |
dc.subject | NANOCRYSTAL GROWTH | en |
dc.subject | NUCLEATION CENTERS | en |
dc.subject | SELF-ORGANIZATION IN LIQUID MEDIUM | en |
dc.title | First-Principles Modeling of Bottom-Up Synthesis of Carbon Quantum Dots | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | |info:eu-repo/semantics/publishedVersion | en |
dc.identifier.doi | 10.3390/cryst13050716 | - |
dc.identifier.scopus | 85160426042 | - |
local.contributor.employee | Boukhvalov, D.W., College of Science, Institute of Materials Physics and Chemistry, Nanjing Forestry University, Nanjing, 210037, China, Institute of Physics and Technology, Ural Federal University, Mira 19 Str, Yekaterinburg, 620002, Russian Federation | en |
local.contributor.employee | Osipov, V.Y., Ioffe Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation | en |
local.issue | 5 | - |
local.volume | 13 | - |
dc.identifier.wos | 000996975700001 | - |
local.contributor.department | College of Science, Institute of Materials Physics and Chemistry, Nanjing Forestry University, Nanjing, 210037, China | en |
local.contributor.department | Institute of Physics and Technology, Ural Federal University, Mira 19 Str, Yekaterinburg, 620002, Russian Federation | en |
local.contributor.department | Ioffe Institute, Polytechnicheskaya 26, St. Petersburg, 194021, Russian Federation | en |
local.identifier.pure | 40046207 | - |
local.description.order | 716 | - |
local.identifier.eid | 2-s2.0-85160426042 | - |
local.fund.rsf | 21-12-00392 | - |
local.identifier.wos | WOS:000996975700001 | - |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
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2-s2.0-85160426042.pdf | 3,96 MB | Adobe PDF | Просмотреть/Открыть |
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