6 documents found, page 1 of 1
C60+C60 molecular bonding revisited and expanded
Laranjeira, Jorge; Strutyński, Karol; Marques, Leonel; Martínez-Núñez, Emilio; Melle-Franco, ManuelSeveral dimerization products of fullerene C60 are presented and thoroughly characterized with a quantum chemical DFT model augmented by dispersion. We reanalyze and expand significantly the number of known dimers from 12 to 41. Many of the novel bonding schemes were found by analyzing more than 2 ns of high energy molecular dynamics semiempirical trajectories with AutoMeKin, a methodology previously used to co...
Superconductivity in the Doped Polymerized Fullerite Clathrate from First Princ...
Laranjeira, Jorge; Errea, Ion; Dangić, Đorđe; Marques, Leonel; Melle-Franco, Manuel; Strutyński, KarolSuperconductivity 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...
Clathrate structure of polymerized fullerite C60
Laranjeira, Jorge; Marques, Leonel; Melle-Franco, Manuel; Strutyński, Karol; Barroso, ManuelInvestigations of clathrate structures have gained a new impetus with the recent discovery of room-temperature superconductivity in metal hydrides. Here we report the finding, through density functional theory calculations, of a clathrate phase in the fullerite C60 system. Intermolecular bonds of the type 5/5 2+3 cycloaddition are induced between each C60 molecule and its twelve nearest neighbors in the face ce...
C60 structures: structural, electronic and elastic properties
Laranjeira, Jorge; Marques, LeonelA systematic investigation, using density functional theory (DFT) methods, of the physical properties of onedimensional (1D), two-dimensional (2D) and three-dimensional (3D) pressure-induced polymerized C60 structures, was performed. The optimized crystal structures, the electronic density of states (DOS) and the bulk moduli B0 were calculated for such polymerized structures, showing how these properties change...
A new fullerene network phase obtained from C-70 at high-pressure and high-temp...
Marques, Leonel; Skorokhod, Yuriy; Soares, RosarioFullerene networks are an exciting class of materials that may display exceptional physical properties. A new C70‐fullerene network phase, synthesized at high‐pressure, 7 GPa, and high‐temperature, 600...
A new fullerene network phase obtained from C-70 at high-pressure and high-temp...
Marques, Leonel; Skorokhod, Yuriy; Soares, RosarioFullerene networks are an exciting class of materials that may display exceptional physical properties. A new C-70-fullerene network phase, synthesized at high-pressure, 7 GPa, and high-temperature, 600 degrees C, is presented. Its structure, determined by Rietveld analysis of the X-ray diffraction data combined with density functional theory modeling, consists of puckered polymerized layers where each molecule...