Affiliation:
1. Departamento de Física and CICECO Universidade de Aveiro 3810-193 Aveiro Portugal
2. Fisika Aplikatua Saila Gipuzkoako Ingeniaritza Eskola University of the Basque Country (UPV/EHU) Europa Plaza 1 20018 Donostia/San Sebastián Spain
3. Centro de Física de Materiales (CSIC-UPV/EHU) Manuel de Lardizabal Pasealekua 5 20018 Donostia/San Sebastián Spain
4. Donostia International Physics Center (DIPC) Manuel de Lardizabal Pasealekua 4 20018 Donostia/San Sebastián Spain
5. Departamento de Química and CICECO Universidade de Aveiro 3810-193 Aveiro Portugal
Abstract
Superconductivity in the new polymerized C60 fullerite clathrate doped with simple metals is investigated through density functional theory methods. The phonon dispersion curves are 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.
Funder
Fundação para a Ciência e a Tecnologia
H2020 European Research Council
Eusko Jaurlaritza
Horizon 2020 Framework Programme
Subject
Condensed Matter Physics,General Materials Science