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.