Lattice dynamics of MC60 compounds in FCC phase

TL;DR

This paper investigates the phonon dynamics and thermophysical properties of alkali metal-doped C60 compounds in the FCC phase, combining Van-der-Waals, Coulomb interactions, and Rigid Shell Model calculations, with results aligning well with experimental data.

Contribution

It provides a comprehensive analysis of lattice dynamics and thermophysical properties of MC60 compounds in FCC phase using multiple modeling approaches.

Findings

Good agreement with neutron scattering data for RbC60

Calculated specific heat and thermal expansion coefficients

Insights into phonon behavior of alkali-doped C60 materials

Abstract

Phonon dynamics of alkali metal atom, M doped in C60, forming MC60 solids in fcc phase has been studied. The calculations take into account Van-der-Waals and Coulomb interactions for M-C60 and C60-C60 and show fairly good agreement with reported neutron scattering results for RbC60. The calculations have also been done following Rigid Shell Model (RSM). We also perform calculations for specific heat, Gruneisen parameter, thermal expansion and thermal expansion coefficient.