Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …

An efficient implementation of the nonequilibrium Green function method combined with the
density-functional theory, using localized pseudoatomic orbitals, is presented for electronic …

The potential of graphene nanoribbons (GNR's) as molecular-scale sensors is investigated
by calculating the electronic properties of the ribbon and the organic molecule ensemble …

Based on density functional theory, we have developed a program code to investigate the
electron transport characteristics for a variety of nanometer scaled devices in the presence …

Motivated by the experimentally observed high mobility of gold atoms on graphene and their
tendency to form nanometer-sized clusters, we present a density functional theory study of …

The binding and electronic properties of monoatomic nanowires, dimers and bulk structures
of Cu, Ag, Au and Ni, Pd, Pt have been studied by the projector augmented-wave method …

Atomic and molecular junctions are an emerging class of thermoelectric materials that
exploit quantum confinement effects to obtain an enhanced figure of merit. An important …

In order to explain the experimentally found catalytic characteristics of Au 1–4/MgO (100) we
have performed a comprehensive density functional study of these systems and their ability …

We present a first-principles study of the evolution of the mechanical and transport
properties of clean and contaminated Au nanowires during the whole breaking process. We …

In this study, we have investigated the interaction of various different atomic and molecular
species (H, C, O, H 2, and O 2) with the monatomic chains of Au, Ag, and Cu via total-energy …