Silicon rebirth: Ab initio prediction of metallic sp3-hybridized silicon allotropes

Katin, Konstantin P.; Гришаков, К. С.; Gimaldinova, Margarita A.; Maslov, Mikhail M.

doi:10.1016/j.commatsci.2019.109480

Cited by 13 publications

(9 citation statements)

References 61 publications

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“…However, a natural question about the stability of the metallic state of silicon polyprismanes under the influences of various factors arises. The analysis presented in [3] confirmed that the metallicity of polyprismanes was retained with the 10% mechanical deformations. Therefore, the primary purpose of the presented study was to analyze the stability of the metallic state of silicon polyprismanes when the impurities were introduced into their framework, and to determine the adsorption capacity of doped polyprismanes, since the doping often leads to an increase in adsorption capacity [14][15][16][17].…”

Section: Introductionsupporting

confidence: 61%

“…number of studies reported the synthesis of elementary prismanes [5][6][7][8][9][10], but there were also some experimental results indicating the existence of rather long unsubstituted carbon nanotubes based on the stacks of the carbon six-membered rings [11], which was confirmed by further numerical calculations [12]. The unusual metallic properties of silicon polyprismanes, demonstrated for the first time in [3], can be applied in the development of measuring equipment elements; for example, tips of a scanning tunneling microscope [13]. Moreover, the chemical reactivity of such silicon needle is reduced due to the lack of free covalent bonds, and therefore, its insensitivity to environmental pollutants.…”

Section: Methodsmentioning

confidence: 73%

“…In [3,4], by means of density functional theory, structural, energetic, and electronic properties of carbon and silicon polyprismanes based on the regular five, six, seven, and eight-membered rings were calculated. In the case of silicon polyprismanes, regardless of the ring diameter, the results obtained (band structure, the density of electronic states, and electronic transmission coefficients) indicate the manifestation of metallic properties atypical of previously known tetra-coordinated silicon structures.…”

Section: Introductionmentioning

confidence: 99%

“…The unusual metallic properties of silicon polyprismanes, demonstrated for the first time in [3], can be applied in the development of measuring equipment elements; for example, tips of a scanning tunneling microscope [13]. Moreover, the chemical reactivity of such silicon needle is reduced due to the lack of free covalent bonds, and therefore, its insensitivity to environmental pollutants.…”

Section: Introductionmentioning

confidence: 99%

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The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes

Гришаков

Katin

Maslov³

2020

Computation

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Quantum–chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped with boron and carbon retained their metallicity predicted earlier. It was shown that the doping of polyprismanes made them more thermodynamically stable. For the silicon prismanes doped with boron or carbon, hydrogen adsorption was found to be energetically favorable. In the case of boron-doped prismanes, adsorption on the boron impurity was much more advantageous than on the neighboring silicon nodes. For the carbon doping, the adsorption energy of polyprismane with a small diameter weakly depended on the position of the hydrogen atom near the impurity center. However, for the C-doped polyprismanes with a larger diameter, the hydrogen adsorption on the silicon atom belonging to the ring with impurity is more energetically favorable than the adsorption on the silicon atom from the adjacent ring.

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Section: Introductionsupporting

confidence: 61%

Section: Methodsmentioning

confidence: 73%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes

Гришаков

Katin

Maslov³

2020

Computation

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“…However, the structure and properties of higher silaprismanes were theoretically predicted [16]. It is very surprising that the rather long "infinite" silaprismanes possess metallic conductivity, despite their sp 3 hybridization [17]. Binding energies of silaprismanes increases with their lengths [16].…”

Section: Introductionmentioning

confidence: 99%

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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Molecular Dynamic Study of Thermal Conductivity of Quasi-One-Dimensional Silicon Polyprismane

Tsydenov

2023

Russ Phys J

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Silicon rebirth: Ab initio prediction of metallic sp3-hybridized silicon allotropes

Cited by 13 publications

References 61 publications

The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes

The Effects of Doping on the Electronic Characteristics and Adsorption Behavior of Silicon Polyprismanes

Ab initio modeling of dynamic stability of silicon prismanes

Molecular Dynamic Study of Thermal Conductivity of Quasi-One-Dimensional Silicon Polyprismane

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