Vibrational properties of graphene fluoride and graphane

TL;DR

This study uses ab initio calculations to compare the vibrational properties of graphene fluoride and graphane, revealing differences in phonon behavior and specific heat due to their distinct atomic compositions.

Contribution

It provides a detailed comparison of phonon dispersion and thermodynamic properties of graphene derivatives with different attached atoms, highlighting their vibrational differences.

Findings

Different phonon dispersion relations for graphene fluoride and graphane

Distinct phonon density of states due to atomic mass differences

Variation in temperature-dependent specific heat predictions

Abstract

The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp3 bonded derivatives of graphene have different phonon dispersion relations and phonon density of states as expected from the different masses associated with the attached atoms fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds.