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Simulation of vibrations in hydrogenated diamond-like nanofilms

Λεπτομέρειες βιβλιογραφικής εγγραφής
Τίτλος: Simulation of vibrations in hydrogenated diamond-like nanofilms
Συγγραφείς: Ivanchenko, Gennadii, Ten, Anastasia
Στοιχεία εκδότη: St. Petersburg State Polytechnical University Journal. Physics and Mathematics, 2023.
Έτος έκδοσης: 2023
Θεματικοί όροι: фононный спектр, дисперсионное уравнение, phonon spectrum, diamane, диаман, dispersion equation
Περιγραφή: The paper calculates the phonon spectrum of diamane [1] in the framework of the Hamilton formalism. The geometric model of diamane is represented as a two-layer graphene, but each C-atom has an sp3 hybridization of external electronic orbitals. The carbon atoms of one of the graphene sublattices are covalently bound to the atoms of the second graphene layer, and the outer hydrogen atoms are covalently connected to the atoms of the second sublattice. A diamane unit cell contains two carbon atoms from a graphene unit cell and one hydrogen atom. When constructing the model, the curvature of the graphene plane was taken into account as a result of the addition of hydrogen atoms to it and the change in the hybridization of the external electronic orbitals of carbon atoms from sp2 to sp3. The interaction between hydrogen atoms was not taken into account.
Был проведен расчет фононного спектра гидрированного двухслойного графена [1]. При построении модели была учтена деформация графеновой плоскости в результате присоединения к ней атомов водорода и изменение гибридизации внешних электронных орбиталей атомов углерода.
Τύπος εγγράφου: Other literature type
Γλώσσα: English
DOI: 10.18721/jpm.161.142
Αριθμός Καταχώρησης: edsair.doi...........6320c1133d19a3f7a89a6aa02bd6a8c8
Βάση Δεδομένων: OpenAIRE
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  Data: Simulation of vibrations in hydrogenated diamond-like nanofilms
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  Data: <searchLink fieldCode="AR" term="%22Ivanchenko%2C+Gennadii%22">Ivanchenko, Gennadii</searchLink><br /><searchLink fieldCode="AR" term="%22Ten%2C+Anastasia%22">Ten, Anastasia</searchLink>
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  Data: St. Petersburg State Polytechnical University Journal. Physics and Mathematics, 2023.
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  Data: 2023
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  Data: <searchLink fieldCode="DE" term="%22фононный+спектр%22">фононный спектр</searchLink><br /><searchLink fieldCode="DE" term="%22дисперсионное+уравнение%22">дисперсионное уравнение</searchLink><br /><searchLink fieldCode="DE" term="%22phonon+spectrum%22">phonon spectrum</searchLink><br /><searchLink fieldCode="DE" term="%22diamane%22">diamane</searchLink><br /><searchLink fieldCode="DE" term="%22диаман%22">диаман</searchLink><br /><searchLink fieldCode="DE" term="%22dispersion+equation%22">dispersion equation</searchLink>
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  Data: The paper calculates the phonon spectrum of diamane [1] in the framework of the Hamilton formalism. The geometric model of diamane is represented as a two-layer graphene, but each C-atom has an sp3 hybridization of external electronic orbitals. The carbon atoms of one of the graphene sublattices are covalently bound to the atoms of the second graphene layer, and the outer hydrogen atoms are covalently connected to the atoms of the second sublattice. A diamane unit cell contains two carbon atoms from a graphene unit cell and one hydrogen atom. When constructing the model, the curvature of the graphene plane was taken into account as a result of the addition of hydrogen atoms to it and the change in the hybridization of the external electronic orbitals of carbon atoms from sp2 to sp3. The interaction between hydrogen atoms was not taken into account.<br />Был проведен расчет фононного спектра гидрированного двухслойного графена [1]. При построении модели была учтена деформация графеновой плоскости в результате присоединения к ней атомов водорода и изменение гибридизации внешних электронных орбиталей атомов углерода.
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