Article history: Received 19 April 2008 Received in revised form 2 June 2008 Accepted 15 July 2008 Available online 19 July 2008 PACS: 71.15.-m 71.15.Mb 71.15.Dx

We have studied the medium effects on the frequency-dependent polarizability of water by separating the total polarizability of water clusters into polarizabilities of the individual water molecules. A classical frequency-dependent dipole–dipole interaction model based on classical electrostatics and an Unsöld dispersion formula has been used. It is shown that the model reproduces the polarizab...

In this work we investigated by density functional theory (DFT)/time-dependent DFT (TDDFT) supramolecular complexes for photoinitiated electron collection, in particular [{(bpy)2Ru(dpp)}2RhCl2] and related catalysts derived by variation of the ligand/metal. The electron collection in this class of catalysts enables hydrogen production or DNA cleavage, among other applications. Changes in excita...

Abstract We present an accurate first-principles study of the electronic structure and absorption spectrum six elemental metals (aluminium, gold, silver, copper, palladium, platinum) using density functional theory in all-electron full-potential framework. calculate dielectric function spectra plasma frequency, compare with experimental data obtained from photo-emission, absorption, electron en...

A new method is presented for performing first-principles molecular-dynamics simulations of systems with variable occupancies. We adopt a matrix representation for the one-particle statistical operator Ĝ to introduce a “projected” free energy functional G that depends on the Kohn-Sham orbitals only and that is invariant under their unitary transformations. The Liouville equation fĜ, Ĥg ­ 0 is a...

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The adsorption of the iron tetraphenylporphyrin (FeTPP) molecule in its deckchair conformation was investigated on Au(111), Ag(111) and Cu(111) surfaces by performing spin-polarized density functional theory (DFT) calculations taking into account both van der Waals (vdW) interaction and on-site Coulomb repulsion. The deckchair conformation of the molecule favours intermolecular π-π-type interac...

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growt...

Low-temperature fuel cells are appealing alternatives to the conventional internal combustion engines for transportation applications. However, in order for them to be commercially viable, effective, stable and low-cost electrocatalysts are needed for the Oxygen Reduction Reaction (ORR) at the cathode. In this contribution, on the basis of Density Functional Theory (DFT) calculations, we show t...

We report generalized gradient approximation ~GGA! cohesive energies for 3d metals. The problem of obtaining atomic reference energies in density-functional theory is considered. The effect of going to nonspherical atomic charge distributions is much larger at the GGA than at the local-density approximation ~LDA! level, but allowing fractional occupations of 3d and 4s shells has negligible effe...