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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.
Original language | English |
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Pages (from-to) | 1472-1482 |
Number of pages | 11 |
Journal | Physics of the Solid State |
Volume | 56 |
Issue number | 7 |
DOIs | |
State | Published - Jul 2014 |
ID: 7008731