It is the purpose of this project to use ab initio simulation to study the arrangement of the atoms and their motion in clusters structures and relating its properties with the ones of the interfaces and of cluster on surfaces. Ab initio simulations have become possible only in the last few years. Although our investigation is primarly motivated by a basic interest in atomic level processes, the systems and mechanism we propose to study are relevant to the new material industry.
The atomic arrangement and electronic structure of clusters will be studied. Of particular interest will be the structure and the degree of mixing of materials in the clusters. Semiconductor-semiconductor and metal semicon- ductor materials form one set for study. A second area is the deposition of clusters on surfaces.
In addition to investigating particular material problems, the project also aims accelerating the entry of Spanish material research into the rapidly expanding field of ab initio simulations.