DOI

  • I. Yu Gotlib
  • A. K. Ivanov-Schitz
  • I. V. Murin
  • A. V. Petrov
  • G. A. Romantsov
  • R. M. Zakalyukin

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.

Язык оригиналаанглийский
Страницы (с-по)1472-1482
Число страниц11
ЖурналPhysics of the Solid State
Том56
Номер выпуска7
DOI
СостояниеОпубликовано - июл 2014

    Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Физика конденсатов

ID: 7008731