3 papers
cond-mat.mtrl-sci2023
C60+C60 molecular bonding revisited and expanded
Jorge Laranjeira, Karol Strutynski, Leonel Marques +2
Several dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand signifi…
cond-mat.supr-con2023
Superconductivity in the doped polymerized fullerite clathrate from first principles
Jorge Laranjeira, Ion Errea, Dorde Dangic +3
Superconductivity in the new polymerized C60 fullerite clathrate doped with simple metals was investigated through density functional theory methods. The phonon dispersion curves w…
cond-mat.mtrl-sci2023
Reentrant semiconducting behavior in polymerized fullerite structures with increasing sp3-carbon content
Jorge Laranjeira, Leonel Marques, Manuel Melle-Franco +1
The electronic behavior of polymerized fullerite structures, ranging from one-dimensional to three-dimensional polymers, was studied using density functional theory. The bandgap ac…