we have investigated structure and electronic properties of au and si liner chains using the firstprinciplesplane wave pseudopotential method. the transport properties and conductance of these twoliner chains are studied using landauer approaches based on density functional theory (dft). weobtain density of states and band gap using kohn-sham and wannier functions as well as quantumconductivity...

The 2p-3d core-hole interaction in the L2.3 absorption spectra of the transition metals is treated within time-dependent density functional theory. A simple three-level model explains the origin of the strong deviations from the one-particle branching ratio and yields matrix elements of the unknown exchange-correlation kernel directly from experiment.

We determined the binding energy of hydrogen to the closest packed surface for all nine group VIII transition metals as a function of surface coverage using quantum mechanics (density functional theory with the generalized gradient approximation) with periodic boundary conditions. The study provides a systematic comparison of the most stable surfaces of the nine group VIII transition metals, le...

Density-functional-theory calculations of twin-boundary energies in hexagonal close packed metals reveal anomalously low values for elemental Tc and Re, which can be lowered further by alloying with solutes that reduce the electron per atom ratio. The anomalous behavior is linked to atomic geometries in the interface similar to those observed in bulk tetrahedrally close packed phases. The resul...

adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...