Interaction of hydrogen with Pd- and co-decorated C24 fullerenes: Density functional theory study (original) (raw)
Related papers
Journal of Molecular Structure, 2007
Density functional theory calculations have been carried out to analyze the effect of hydrogen halides and H 2 O molecule interactions with the three lowest energy isomers the ring, bowl and cage of C 20 fullerene. The single-point energy calculations have also been performed at MP2/6-31+G*//B3LYP/6-31G* level of theory. The complexes (C 20 Á Á ÁH-X and H 2 O, where X = F, Cl, and Br) are bounded by two interactions namely: (i) very weak X-HÁ Á Áp H-bond interactions and (ii) long range van der Waals interactions of H-XÁ Á ÁC type. These interactions produced negligible distortion in the structures and a good correlation between electron density and stabilization energy of the complexes is found. The counterpoise correction to the interaction energies and the study of topology of the electron density for all the complexes have been performed. The charge transfer and the maneuver of resonance interaction in the interacting orbitals have been investigated by natural bond orbital (NBO) approach.
Hydrogen interaction with fullerenes: From C20 to graphene
Physical Review B, 2011
The paper presents a systematic study of the trends in the interaction of hydrogen with carbon fullerenes versus their curvature, where graphene is taken as the limit of zero curvature. The efficiency of hydrogen incapsulation in fullerenes, penetration into them, and adsorption on their surface are analyzed and discussed. The effects on magnetism are also considered; in particular, it is shown that hydrogen adsorption to some fullerenes induces magnetism to initially nonmagnetic systems. In addition, highly hydrogen-saturated fullerenes are examined and the suitability of fullerenes for hydrogen storage is discussed.
The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. By comparing of gap energies, electronic chemical potential, hardness and results of QTAIM (Quantum Theory of Atom in Molecules) analysis, the Si atom substitution in hexa twofold position of C20 (bowl)may be suitable for the adsorption of hydrogen molecule.