Nature of Interlayer Bonds in Two-Dimensional Materials
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Nature of Interlayer Bonds in Two-Dimensional Materials
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| Автор |
Pushkarev, G. V.
Mazurenko, V. G. Mazurenko, V. V. Boukhvalov, D. W. |
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| Тематика |
BINDING ENERGY
CHARGE DENSITY CHARGE DENSITY WAVES CHEMICAL STABILITY MEMBRANES SELENIUM COMPOUNDS SILICA VAN DER WAALS FORCES CHARGE REDISTRIBUTION FIRST PRINCIPLE CALCULATIONS INTERLAYER BONDS PROSPECTIVES SYSTEMATIC STUDY TECHNOLOGICAL APPLICATIONS TWO-DIMENSIONAL TWO-DIMENSIONAL MATERIALS VAN DER WAAL VAN DER WAALS SYSTEM GRAPHENE |
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| Описание |
The role of interlayer bonds in the two-dimensional (2D) materials “beyond graphene” and so-called van der Waals heterostructures is vital, and understanding the nature of these bonds in terms of strength and type is essential due to a wide range of their prospective technological applications. However, this issue has not yet been properly addressed in the previous investigations devoted to 2D materials. In our work, by using first-principles calculations we perform a systematic study of the interlayer bonds and charge redistribution of several representative 2D materials that are traditionally referred to as van der Waals systems. Our results demonstrate that one can distinguish three main types of interlayer couplings in the considered 2D structures: one-atom-thick membranes bonded by London dispersion forces (graphene, hBN), systems with leading electrostatic interaction between layers (diselenides, InSe, and bilayer silica), and materials with so-called dative or coordination chemical bonds between layers (ditelurides). We also propose a protocol for recognizing the leading type of interlayer bonds in a system that includes a comparison of interlayer distances, binding energies, and the redistribution of the charge densities in interlayer space. Such an approach is computationally cheap and can be used to further predict the chemical and physical properties, such as charge density waves (CDW), work function, and chemical stability at ambient conditions. © 2023 American Chemical Society.
Russian Science Foundation, RSF: 21-72-10136 This work was supported by the Russian Science Foundation, Grant No. 21-72-10136. |
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| Дата |
2024-04-05T16:21:38Z
2024-04-05T16:21:38Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/submittedVersion |
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| Идентификатор |
Pushkarev, GV, Mazurenko, VG, Mazurenko, VV & Boukhvalov, DW 2023, 'Nature of Interlayer Bonds in Two-Dimensional Materials', Journal of Physical Chemistry C, Том. 127, № 17, стр. 8148-8158. https://doi.org/10.1021/acs.jpcc.3c01248
Pushkarev, G. V., Mazurenko, V. G., Mazurenko, V. V., & Boukhvalov, D. W. (2023). Nature of Interlayer Bonds in Two-Dimensional Materials. Journal of Physical Chemistry C, 127(17), 8148-8158. https://doi.org/10.1021/acs.jpcc.3c01248 1932-7447 Final All Open Access, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85156272204&doi=10.1021%2facs.jpcc.3c01248&partnerID=40&md5=b2a7ce8dd5c7f0f1cd6e2087d4b90894 https://arxiv.org/pdf/2304.03558 http://elar.urfu.ru/handle/10995/130464 10.1021/acs.jpcc.3c01248 85156272204 000979539100001 |
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| Язык |
en
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| Связанные ресурсы |
info:eu-repo/grantAgreement/RSF//21-72-10136
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| Права |
Open access (info:eu-repo/semantics/openAccess)
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| Формат |
application/pdf
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| Издатель |
American Chemical Society
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| Источник |
The Journal of Physical Chemistry C
Journal of Physical Chemistry C |
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