THERMODYNAMIC PROPERTIES OF NANOTUBES: ZONE-FOLDING APPROACH

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THERMODYNAMIC PROPERTIES OF NANOTUBES: ZONE-FOLDING APPROACH. / Evarestov, R. A.; Bandura, A. V.; Porsev, V. V.

In: Lithuanian Journal of Physics, Vol. 56, No. 3, 2016, p. 164-172.

Research output: Contribution to journal › Article

BibTeX

@article{b8d1f0813db14a10bf3a1db97e0d5f39,

title = "THERMODYNAMIC PROPERTIES OF NANOTUBES: ZONE-FOLDING APPROACH",

abstract = "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 (TiO2, V2O5) and sulfides (TiS2, ZrS2) 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.",

keywords = "carbon nanotubes, metal oxide nanotubes, metal disulfide nanotubes, thermodynamic properties of nanotubes, zone folding",

author = "Evarestov, {R. A.} and Bandura, {A. V.} and Porsev, {V. V.}",

year = "2016",

doi = "http://dx.doi.org/10.3952/physics.v56i3.3365",

language = "English",

volume = "56",

pages = "164--172",

journal = "Lithuanian Journal of Physics",

issn = "1648-8504",

publisher = "Lithuanian Physical Society",

number = "3",

}

RIS

TY - JOUR

T1 - THERMODYNAMIC PROPERTIES OF NANOTUBES: ZONE-FOLDING APPROACH

AU - Evarestov, R. A.

AU - Bandura, A. V.

AU - Porsev, V. V.

PY - 2016

Y1 - 2016

N2 - 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 (TiO2, V2O5) and sulfides (TiS2, ZrS2) 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.

AB - 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 (TiO2, V2O5) and sulfides (TiS2, ZrS2) 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.

KW - carbon nanotubes

KW - metal oxide nanotubes

KW - metal disulfide nanotubes

KW - thermodynamic properties of nanotubes

KW - zone folding

U2 - http://dx.doi.org/10.3952/physics.v56i3.3365

DO - http://dx.doi.org/10.3952/physics.v56i3.3365

M3 - Article

VL - 56

SP - 164

EP - 172

JO - Lithuanian Journal of Physics

JF - Lithuanian Journal of Physics

SN - 1648-8504

IS - 3

ER -

ID: 7605573