Exploring the T-Θ phase diagram of S adsorbed on Au(111) substrate on the Θ = 0.5 ML line.

Theoretical results for the adsorption of half of a monolayer of S on Au(111) are presented. The simulations were made using a density functional theory (DFT) tight binding approach combined with classical molecular dynamics at 800, 500, 300, 150 and 1 K. By considering a minimal (2 × √3) unit cell, two stable adsorbed phases are found: a dimeric one and another forming a rhomboidal structure depending on the preparation of the sample at high temperatures.

Coexistence of √3 ×√3 and quasi-linear phases of sulfur adsorbed (Θ = 1/3) on a gold (111) substrate.

We analyze with the aid of density functional theory and molecular dynamics simulations the adsorption of sulfur (S) on a Au(111) surface at different temperatures with a variety of geometries. We have found a new superficial phase in which sulfur atoms form a quasi-linear chain with energies very close to the expected . The results suggest the coexistence of both configurations at T < 300 K.

Spin fluctuation effects on the conductance through a single Pd atom contact.

A controversy about the conductance through single atoms still exists. There are many experiments where values lower than the quantum unity G(0) = 2e(2)/h have been found associated to Kondo regimes with high Kondo temperatures. Specifically in the Pd single atom contact, conductance values close to G(0)/2 at room temperature have been reported.