Structure and stability of SnS2-based single- and multi-wall nanotubes

Bandura, Andrei V.; Ėvarestov, R. A.

doi:10.1016/j.susc.2015.04.027

Cited by 25 publications

(17 citation statements)

References 54 publications

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“…Finally, we considered the energy gaps and the positions of band edges in the bulk, layers, and nanotubes to estimate their ability to participate in the photocatalytic splitting of water. This work continues the series, of our previous computational modellings of single layers and nanotubes based on metal sulfides.…”

Section: Introductionmentioning

confidence: 54%

“…Following the approach suggested by Conesa, we used the ionic radii R i and high‐frequency ionic polarizabilities to estimate dispersion coefficients

C \binom{(6)}{i i}

. The details of our procedure are given elsewhere . The additional parameters needed to calculate the DI correction in the case of InS systems were:

C \binom{(6)}{i i}

=22.98, 0.605 J nm 6 mol −1 ; and R i =1.84, 0.76 Å for i =S, In, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

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First‐principles Calculations of InS‐based Nanotubes

Bandura

Kuruch

Ėvarestov

2016

Israel Journal of Chemistry

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We employed first‐principles simulations using a hybrid exchange‐correlation density functional PBE0 within an LCAO approximation to investigate the properties of InS single layers and nanotubes constructed from its stable orthorhombic and hypothetical hexagonal phases. We have found two types of 4‐plane layers with relatively low formation energy, Rec4 and Hex4, which have been extracted from the orthorhombic and hexagonal phases, respectively. By rolling up Rec4 and Hex4 layers, the initial structures of single‐ and double‐walled nanotubes have been generated. The nanotube formation and strain energies calculated after atomic relaxation show that the most stable structures can be obtained from the rectangular Rec4 nanosheets. At the same time, the double‐walled nanotubes folded from the Rec4 nanosheets may be potentially useful for photocatalytic water splitting if they can really be synthesized.

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Section: Introductionmentioning

confidence: 54%

“…Following the approach suggested by Conesa, we used the ionic radii R i and high‐frequency ionic polarizabilities to estimate dispersion coefficients

C \binom{(6)}{i i}

. The details of our procedure are given elsewhere . The additional parameters needed to calculate the DI correction in the case of InS systems were:

C \binom{(6)}{i i}

=22.98, 0.605 J nm 6 mol −1 ; and R i =1.84, 0.76 Å for i =S, In, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

First‐principles Calculations of InS‐based Nanotubes

Bandura

Kuruch

Ėvarestov

2016

Israel Journal of Chemistry

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“…The self-consistent solution of one-electron equations was iterated within a threshold of 3 × 10 −7 kJ mol −1 (in geometry optimization) and 3 × 10 −8 kJ mol −1 (in phonon calculations). [37,38,42] The parameters for the modified DC are given in Table S2 of Supporting Information. [37,38,42] The parameters for the modified DC are given in Table S2 of Supporting Information.…”

Section: Methodsmentioning

confidence: 99%

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S₂‐Based Nanotubes

2019

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Comparative hybrid density functional calculations on the structure, stability, and phonon frequencies of monolayers and single-walled nanotubes are performed for Zr(Hf)S 2 disulfides. The first-principles calculations of HfS 2 -based nanotubes are made for the first time. The symmetry analysis of infrared and Raman active vibrational modes in ZrS 2 and HfS 2 nanotubes is made using the induced representations of the isogonal point groups of line groups. It is shown that the number of infrared and Raman active modes is constant for NTs with the same chirality type. The correlation of the phonon modes of the nanotubes of relatively large diameters with those of monolayer is analyzed. The thermodynamic functions of monolayers and nanotubes with various chirality and diameters are calculated on the basis of the obtained phonon frequencies. It is established that the phonon contribution to the nanotube strain energy is small, but may be important for an accurate estimate of the stability of the nanotubes of small diameters. The calculated results show that the thermal contributions to Helmholtz free energy are positive; thereby they slightly reduce the stability of ZrS 2 and HfS 2 nanotubes at elevated temperatures.

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“…To describe the interaction between the core and valence electrons in S, Ti, and Zr atoms we use CRENBL [18][19][20] relativistic effective core pseudopotentials (ECPs). The corresponding AO exponents and coefficients are given elsewhere [21].…”

Section: Computational Detailsmentioning

confidence: 99%

Thermodynamic properties of nanotubes: zone-folding approach

Ėvarestov¹,

Bandura²,

Porsev³

2016

Lith. J. Phys.

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A zone-folding approach is applied for the estimation of phonon contributions to the thermodynamic properties of carbon nanotubes and nanotubes based on transition metal oxides (TiO 2 , V 2 O 5 ) and sulfides (TiS 2 , ZrS 2 ) with different morphology and various chiralities. The results obtained are compared with those from the direct calculation of the thermodynamic properties of nanotubes in the harmonic approximation. All calculations have been made using the PBE0 hybrid exchange-correlation functional. It is found that the zone-folding approach allows a sufficiently accurate estimation of phonon contributions to internal energy and heat capacity and shows worse but acceptable results for Helmholtz free energy and entropy.

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Structure and stability of SnS2-based single- and multi-wall nanotubes

Cited by 25 publications

References 54 publications

First‐principles Calculations of InS‐based Nanotubes

First‐principles Calculations of InS‐based Nanotubes

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S₂‐Based Nanotubes

Thermodynamic properties of nanotubes: zone-folding approach

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Structure and stability of SnS2-based single- and multi-wall nanotubes

Cited by 25 publications

References 54 publications

First‐principles Calculations of InS‐based Nanotubes

First‐principles Calculations of InS‐based Nanotubes

First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S2‐Based Nanotubes

Thermodynamic properties of nanotubes: zone-folding approach

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First‐Principles Calculations of Phonons and Thermodynamic Properties of Zr(Hf)S₂‐Based Nanotubes