OVIEDO LÓPEZ , Jaime

Molecular-dynamics simulations of sodium silicate glasses in a range of alkali concentration going from 1.8% to 33.33% molar of Na2O are reported. Our simulations show that there is a tight relationship between Na atoms and nonbridging oxygens which are mainly located in the first Na coordination shell. In the whole range of composition, Na and...

The first-principles density functional calculations for clusters of coinage metals (Cu, Ag, or Au) were carried out. Amorphous structures as starting point for the geometry optimizations were included in the study. The relationship between the energetics and the structure was also explored. The more stable isomers for all the three coinage...

The behavior of a Pd nanocluster on the rutile TiO2 (110) surface has been analyzed by extensive first principles molecular dynamics simulations between 100 K and 1073 K. Calculations predict a steep change in the morphological and electronic cluster structure around 800 K in excellent agreement with previous experimental evidence. At low...

We have carried out a systematic study of oxygen vacancy formation on the TiO2 ~110! surface by means of plane-wave pseudopotential density-functional theory calculations. We have used models with the mean number of vacancies per surface unit cell being u50.25 and u50.5. The study comprises several kind of vacancies within the outermost layers...

Self-assembled monolayers of n-octadecylamine on mica (ODA/mica SAMs) have been investigated by atomic force microscopy (AFM) and by attenuated total reflectance infrared (ATR-FTIR) and X-ray photoelectron (XPS) spectroscopies. Topographic data characterizes a stable configuration with the alkyl skeleton tilted â‰̂46° from the surface normal...

Biomimetics of materials is based on adopting and reproducing a model in nature with a well-defined functionality optimized through evolution. An example is barrier polymers that protect living tissues from the environment. The protecting layer of fruits, leaves, and non-lignified stems is the plant cuticle. The cuticle is a complex system in...

In this work, new coumarin based dyes for dye sensitized solar cells (DSSC) have been designed by introducing several substituent groups in different positions of the NKX-2311 structure. Two types of substitutions have been considered: the introduction of three electron-donating groups (–OH, –NH2, and –OCH3) and two different substituents with...