abstract
Superconductivity in the new polymerized C-60 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 C-60 and sodalite-like C-24, exhibited by this structure. Only four of these structures, Li@C-24, Na@C-24, Ga@C-24, and Be@C-60, are dynamically stable in the harmonic approximation. They all show superconducting behavior, although their critical temperatures are predicted to be below 2 K.
keywords
HYDROGEN-SULFIDE; LANTHANUM; HYDRIDE
subject category
Materials Science; Physics
authors
Laranjeira, J; Errea, I; Dangic, D; Marques, L; Melle-Franco, M; Strutynski, K
our authors
Jorge Diogo Marques Laranjeira
PhD Student
Karol Strutyński
Assistant Researcher
Leonel Marques Vitorino Joaquim
Assistant Professor
Manuel Melle-Franco
Principal ResearcherProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
Projeto de Investigação Exploratória: Manuel Melle (IF Manuel Melle)
acknowledgements
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020, LA/P/0006/2020, financed by national funds through the FCT/MCTES (PIDDAC) and IF/00894/2015 finances by FCT. J. Laranjeira acknowledges a PhD grant from FCT (SFRH/BD/139327/2018).