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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.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…
cond-mat.mtrl-sci2021
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…