4 papers
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…
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…
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…
Clathrate Structure of Fullerite C60
Jorge Laranjeira, Leonel Marques, Manuel Melle-Franco +2
Investigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, thro…