Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: <i>Ab Initio</i> and Tight-Binding Study

Katin, Konstantin P.; Shostachenko, S. A.; Avkhadieva, Alina I.; Maslov, Mikhail M.

doi:10.1155/2015/506894

Cited by 26 publications

(11 citation statements)

References 36 publications

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“…4). Such behavior is typical 8 for various low-dimensional nanostructures, for example, carbon [44] or boron nitride [45] nanotubes, carbon polyprismanes [46], and graphene nanoribbons [47]. [48].…”

Section: Resultsmentioning

confidence: 99%

Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

Katin

Maslov

2017

Journal of Physics and Chemistry of Solids

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Section: Resultsmentioning

confidence: 99%

Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

Katin

Maslov

2017

Journal of Physics and Chemistry of Solids

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“…It should be noted that these values are much lower than the corresponding values for the analogs carbon polyprismanes in the "infinite" approximation. For example, for carbon [n,5] prismanes Δ HL (∞) = 3.2 eV [5].…”

Section: Geometry Characteristicsmentioning

confidence: 99%

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Gimaldinova¹,

Katin²,

Salem³

et al. 2018

LoM

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We report structural, energetic and some electronic properties of [n,4]-, [n,5]-, and [n,6]silaprismanes (polysilaprismanes), i.e. silicon nanotubes of a special type constructed from dehydrogenated molecules of cyclosilanes (silicon rings) Si 4-, Si 5-, and Si 6 , respectively. For large n, polysilaprismanes can be considered as the analogs of silicon nanotubes with an extremely small cross-section in the form of a regular polygon. Binding energies, interatomic bonds, and the energy gaps between the highest and lowest occupied molecular orbitals (HOMO and LOMO, respectively) have been calculated using the density functional theory for the systems up to ten layers. It is found that [n,4]silaprismane is not thermodynamically stable in the bulk limit (n → ∞), while the [n,5]-and [n,6]silaprismanes conserve their highly strained framework and become more thermodynamically stable as the number of layers n increases. Moreover, the HOMO-LUMO gap analysis reveals that the [n,5]-and [n,6]silaprismanes with the large effective length can be referred to semimetals or even the conductors. So, they can be successfully used unlike the carbon analogs in nanoelectronics as functional nanowires or the basis for the computational logic elements without any additional doping or applying the mechanical stresses. Thicknesses of silaprismanes are comparable with that of the smallest carbon nanotubes.

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“…Carbon polyprismanes or [n,m]prismanes can be regarded as stacked layers of dehydrogenated cycloalkane molecules, where m is the number of vertices of the closed carbon ring and n is the number of layers [10,11]. For large n, they represent single-walled carbon nanotube analogs with an extremely small cross-section as a regular polygon.…”

Section: Introductionmentioning

confidence: 99%

Effect of DFT-functional on the energy and electronic characteristics of carbon compounds with the unconventional geometry of the framework

Новиков¹,

Maslov²,

Katin³

et al. 2017

LoM

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We report how strongly the energy and electronic properties of carbon nanostructures with the unconventional framework calculated by means of density functional theory (DFT) depend on the choice of DFT-functional on the example of carbon [n,5]prismanes. For comparative analysis we used such characteristics of molecular system as the values of binding energy and energy difference between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO gap). We obtained the binding energies and HOMO-LUMO gaps using seven different functionals B3LYP, X3LYP, M11, B3PW91, PBE0, PW, PBE, which belong to generalized gradient approximation and hybrid functionals, and standard 6-31G(d) electronic basis set. We show that the binding energies obtained for the long [n,5]prismanes with the efficient length of ~150 Å within the various DFT-functionals can differ by a factor of 1.1, and corresponding HOMO-LUMO gaps can differ by a factor of 23. Additional precision calculations at CCSD(T) level of theory of [2,5]prismane allow us to conclude that for determining the binding energies of carbon nanostructures with the unconventional framework, the hybrid functionals B3LYP, X3LYP, and M11 are the best choice, whereas for the HOMO-LUMO gap estimation M11 gives the closest to CCSD(T) result. The reported study is of methodological interest for carrying out the correct DFT-calculations with respect to novel nanomaterials with unconventional carbon framework such as hypercubane system, fullerene composites or pillared graphene.

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Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

Cited by 26 publications

References 36 publications

Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

Toward CL-20 crystalline covalent solids: On the dependence of energy and electronic properties on the effective size of CL-20 chains

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Effect of DFT-functional on the energy and electronic characteristics of carbon compounds with the unconventional geometry of the framework

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