Molecular dynamics simulation of SnF2 nanostructures in the internal channels of single-walled carbon nanotubes

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Molecular dynamics simulation of SnF₂ nanostructures in the internal channels of single-walled carbon nanotubes. / Gotlib, I. Yu; Ivanov-Schitz, A. K.; Murin, I. V.; Petrov, A. V.; Romantsov, G. A.; Zakalyukin, R. M.

In: Physics of the Solid State, Vol. 56, No. 7, 07.2014, p. 1472-1482.

Research output: Contribution to journal › Article › peer-review

Author

Gotlib, I. Yu ; Ivanov-Schitz, A. K. ; Murin, I. V. ; Petrov, A. V. ; Romantsov, G. A. ; Zakalyukin, R. M. / Molecular dynamics simulation of SnF₂ nanostructures in the internal channels of single-walled carbon nanotubes. In: Physics of the Solid State. 2014 ; Vol. 56, No. 7. pp. 1472-1482.

BibTeX

@article{eff000081ce546e6a5671fc38b235cb7,

title = "Molecular dynamics simulation of SnF2 nanostructures in the internal channels of single-walled carbon nanotubes",

abstract = "A molecular dynamics simulation of solid tin(II) fluoride nanostructures formed in internal channels of single-walled carbon nanotubes (SWCNTs) has been performed using two types of model potentials-without and with inclusion of the polarization of ions. For the potential taking into account the polarization of ions, an ordered SnF2@SWCNT structure is reproduced: in SWCNT(10, 10), it has the form of the SnF2 internal nanotube. At the same time, the SnF2@SWCNT(11,11) structure is substantially disordered (glass-like). It has been found that heating of the SnF2@SWCNT model system produces a superionic state characterized by a high mobility of fluorine ions without migration of tin ions. The model potentials disregard the covalent character of Sn-F bonds and the specific interactions of a lone electron pair of the Sn2+ ion. This makes it impossible to completely reproduce the properties of SnF2 at normal pressures. However, some characteristics of the SnF2 high-pressure modification can be reproduced if the polarization of ions is taken into account.",

author = "Gotlib, {I. Yu} and Ivanov-Schitz, {A. K.} and Murin, {I. V.} and Petrov, {A. V.} and Romantsov, {G. A.} and Zakalyukin, {R. M.}",

note = "Funding Information: This study was supported by the Russian Founda tion for Basic Research (project no. 11 03 00875) and St. Petersburg State University (NIR no. 12.37.135.2011).",

year = "2014",

month = jul,

doi = "10.1134/S1063783414070166",

language = "English",

volume = "56",

pages = "1472--1482",

journal = "Physics of the Solid State",

issn = "1063-7834",

publisher = "МАИК {"}Наука/Интерпериодика{"}",

number = "7",

}

RIS

TY - JOUR

T1 - Molecular dynamics simulation of SnF2 nanostructures in the internal channels of single-walled carbon nanotubes

AU - Gotlib, I. Yu

AU - Ivanov-Schitz, A. K.

AU - Murin, I. V.

AU - Petrov, A. V.

AU - Romantsov, G. A.

AU - Zakalyukin, R. M.

N1 - Funding Information: This study was supported by the Russian Founda tion for Basic Research (project no. 11 03 00875) and St. Petersburg State University (NIR no. 12.37.135.2011).

PY - 2014/7

Y1 - 2014/7

N2 - A molecular dynamics simulation of solid tin(II) fluoride nanostructures formed in internal channels of single-walled carbon nanotubes (SWCNTs) has been performed using two types of model potentials-without and with inclusion of the polarization of ions. For the potential taking into account the polarization of ions, an ordered SnF2@SWCNT structure is reproduced: in SWCNT(10, 10), it has the form of the SnF2 internal nanotube. At the same time, the SnF2@SWCNT(11,11) structure is substantially disordered (glass-like). It has been found that heating of the SnF2@SWCNT model system produces a superionic state characterized by a high mobility of fluorine ions without migration of tin ions. The model potentials disregard the covalent character of Sn-F bonds and the specific interactions of a lone electron pair of the Sn2+ ion. This makes it impossible to completely reproduce the properties of SnF2 at normal pressures. However, some characteristics of the SnF2 high-pressure modification can be reproduced if the polarization of ions is taken into account.

AB - A molecular dynamics simulation of solid tin(II) fluoride nanostructures formed in internal channels of single-walled carbon nanotubes (SWCNTs) has been performed using two types of model potentials-without and with inclusion of the polarization of ions. For the potential taking into account the polarization of ions, an ordered SnF2@SWCNT structure is reproduced: in SWCNT(10, 10), it has the form of the SnF2 internal nanotube. At the same time, the SnF2@SWCNT(11,11) structure is substantially disordered (glass-like). It has been found that heating of the SnF2@SWCNT model system produces a superionic state characterized by a high mobility of fluorine ions without migration of tin ions. The model potentials disregard the covalent character of Sn-F bonds and the specific interactions of a lone electron pair of the Sn2+ ion. This makes it impossible to completely reproduce the properties of SnF2 at normal pressures. However, some characteristics of the SnF2 high-pressure modification can be reproduced if the polarization of ions is taken into account.

UR - http://www.scopus.com/inward/record.url?scp=84903881173&partnerID=8YFLogxK

U2 - 10.1134/S1063783414070166

DO - 10.1134/S1063783414070166

M3 - Article

VL - 56

SP - 1472

EP - 1482

JO - Physics of the Solid State

JF - Physics of the Solid State

SN - 1063-7834

IS - 7

ER -

ID: 7008731