Structure and electronic properties of graphyne polymorphs formed from 4-8 graphene

Belenkov, E. A.; Mavrinskii, V. V.; Greshnyakov, V. A.; Brzhezinskaya, M. M.

doi:10.1088/1757-899x/537/2/022070

Cited by 2 publications

(2 citation statements)

References 14 publications

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“…1,2 , Кочаев А. И. 3 , Маслов М. М. Представлены результаты анализа динамической устойчивости силабипризманов, полученные с помощью теории функционала плотности. Силабипризманы являются элементарными представителями особого класса кремниевых нанотрубок с экстремально малым поперечным сечением, построенных из дегидрированных молекул циклосиланов (кремниевых колец).…”

Section: квантово-химическое моделирование динамической устойчивости unclassified

“…A significant deviation of the valence angles from these values usually results in high strains and low stability of the system. However, some novel carbon architectures (fullerites [1], curved nanotubes [2], 4 -8 graphene sheets [3], diamond-like phases, based on nanotubes [4] or graphene [5], hypercubane [6], etc.) include the valence angles of 90°.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio modeling of dynamic stability of silicon prismanes

2020

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We present the results of a study on the dynamic stability of silabiprismanes by means of the density functional theory. Silabiprismanes present an elementary case of a particular type of silicon nanotubes with an extremely small cross-section, constructed from dehydrogenated molecules of cyclosilanes (silicon rings). Unlike higher polysilaprismanes, they are formed by only three silicon rings and described by the chemical formula (Si n) 3 H 2n. In the presented study, we limited ourselves to the cases n = 5 ÷ 7. We focused on a detailed review of the mechanisms of isomerization and decomposition. Configurations of the corresponding transition states were determined, and the kinetic parameters in the Arrhenius law (activation energy and frequency factor) were evaluated. Silabiprismanes are found to be much more stable compounds than their carbon analogous. Their lifetimes at room temperature achieve hundreds of seconds, but at 200 K, their stability increases significantly. Thus, their lifetimes are sufficiently high for the identifying and studying of silicon biprismanes, but not for their industrial applications. Therefore, unsubstituted silabiprismanes require lower temperatures of operation, and their applicability is restricted. Although the general pyrolysis path is the same for all considered cages, its features strongly and non-monotonically depend on n. It is confirmed that the hexagonal and heptagonal silabiprismanes are much more stable than the pentagonal one. We obtained the absence of a direct correlation between the thermodynamic and kinetic stabilities of the silicon cages under consideration.

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Section: квантово-химическое моделирование динамической устойчивости unclassified

Section: Introductionmentioning

confidence: 99%

Ab initio modeling of dynamic stability of silicon prismanes

2020

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Theoretical study of the stability and formation methods of layer diamond-like nanostructures

Greshnyakov

Belenkov

2020

Lett. Mater.

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In this article, a theoretical study of the structure, stability, electronic properties and formation process of new two-dimensional diamond-like DL 3-12 and DL 4-6-12 nanostructures is carried out using the density functional theory method. As a result of the calculations, it is established that the structures of these diamond-like bilayers can be obtained in the process of model crosslinking of two identical graphene L 3-12 or L 4-6-12 layers. The DL 3-12 and DL 4-6-12 bilayers have hexagonal unit cells with the lattice parameters of 5.8204 and 7.5116 Å, respectively. The calculated surface density of DL 3-12 and DL 4-6-12 bilayers is 0.082 and 0.098 μg / cm 2 , respectively, and exceeds the density of hexagonal graphene by 7-28 %. The structure of the studied diamondlike bilayers contains pores with a maximum diameter of ~4.5 Å. The calculation of the electronic properties showed that the DL 3-12 and DL 4-6-12 bilayers should be semiconductors with the direct band gap widths of 1.7 and 2.3 eV, respectively. It is also found that the diamond-like DL 3-12 bilayer is stable up to 200 K, whereas the DL 4-6-12 bilayer stable up to 210 K. In the region of these temperatures, a slight corrugation of the diamond-like bilayers occurs. Destruction of the bilayers is observed at higher temperatures. The most probable method for producing the DL 3-12 and DL 4-6-12 bilayers consists in strong uniaxial compression of two graphene layers. The diamond-like DL 3-12 bilayer can be formed from L 3-12 graphene at pressures exceeding 16.7 GPa, while the DL 4-6-12 bilayer can be formed from L 4-6-12 graphene at 8.6 GPa.

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Structure and electronic properties of graphyne polymorphs formed from 4-8 graphene

Cited by 2 publications

References 14 publications

Ab initio modeling of dynamic stability of silicon prismanes

Ab initio modeling of dynamic stability of silicon prismanes

Theoretical study of the stability and formation methods of layer diamond-like nanostructures

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