Density functional theory calculations were performed to investigate the endohedral and exohedral adsorption of a H2 molecule on the classical and nonclassical fullerenes Cx (x=58, 59, 60, 62) with seven-, eight-, and ninemembered rings. The amplitude of adsorption energies are within 0.03eV and the molecule-fullerene interaction belongs to van der Waals type. Penetration of a H2 molecule throu...

An orbital energy-based reaction analysis theory is presented as an extension of the orbital-based conceptual density functional theory. In the orbital energy-based theory, the orbitals contributing to reactions are interpreted to be valence orbitals giving the largest orbital energy variation from reactants to products. Reactions are taken to be electron transfer-driven when they provide small...

A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged superconductor, Hohenberg-KohnSham-type theorems are proved for gauge-invariant densities and a set of Bogolubov-Popov equations including exchange and correlati...

The structures of small platinum clusters Pt3−5 are determined using far-infrared multiple photon dissociation spectroscopy of their argon complexes combined with density functional theory calculations. The clusters are found to have compact structures, and Pt4 and Pt + 5 already favor three dimensional geometries, in contrast to a number of earlier predictions. Challenges in applying density f...

Since the development of the living / controlled radical polymerization method ATRP (= atom transfer radical polymerization) in 1995 [1] new catalysts for this reaction have been intensively investigated. This method conquered rapidly numerous fields in chemistry ranging from organic and polymer synthesis to materials science and nanotechnology. Guanidine copper complexes display high activity ...

The excitation of the electronic system induced by the adsorption of a hydrogen atom on the (111) surfaces of copper and silver is investigated using the timedependent, mean-field Newns-Anderson model. Parameters for the model are obtained by fitting to density functional theory calculations, allowing the charge and energy transfer between adsorbate and surface to be calculated, together with t...