Superconductivity in the doped polymerized fullerite clathrate from first principles

TL;DR

This study uses first-principles calculations to explore superconductivity in doped polymerized fullerite clathrates, identifying stable structures with potential superconducting properties at low temperatures.

Contribution

It provides the first theoretical prediction of superconductivity in doped polymerized fullerite clathrates, highlighting specific stable structures and their low critical temperatures.

Findings

Li@C24, Na@C24, Ga@C24, Be@C60 are dynamically stable structures.

All stable structures exhibit superconductivity below 2 K.

Phonon dispersion calculations confirm stability and superconducting potential.

Abstract

Superconductivity in the new polymerized C60 fullerite clathrate doped with simple metals was investigated through density functional theory methods. The phonon dispersion curves were systematically computed for the clathrate structures containing the guest dopants (Li, Na, K, Be, Mg, Ca, Al, Ga, Ge) in one of the two distinct cages, fullerene-like C60 and sodalite-like C24, exhibited by this structure. Only four of these structures, Li@C24, Na@C24, Ga@C24 and Be@C60, are dynamically stable in the harmonic approximation. They all show superconducting behavior, although their critical temperatures are predicted to be below 2 K.