Combining theory, simulations and experiments: applications in nanotechnology

Abstract

This project focuses on the description, at atomic level, of chemical/physical processes relevant for structure, growth mechanism and properties of nanomaterials. For this purpose, new concepts, theories, mathematical algorithms and computational protocols will be developed, implemented and applied. Concepts resulting from the combination of advanced experiments and advanced theory and simulations now provide a comforting intellectual cohesiveness to the field. The mail goal of this project is to develop innovative methods and techniques based on the combined use theory, simulations and experimental results. This initiative aims to coordinate and promote the scattered efforts of partners working in n a single major network on the common title topic. Theory, simulations and experiment each have different strengths and limitations, but these are complementary to a large extent and there is much to be gained by constructing research programs that combine the three. This knowledge will be exploited in designing new materials with such properties that can be used in nanotechnology. The research within the project would be divided into three blocks: A) to study the electronic structure at nanoscale level, which has up to known been poorly described in the literature. B) to design new materials with technological applications of interest. These two blocks are intrinsically connected since conclusions and methodological development obtained from first block will be applied to reach the following two objectives. In particular, the project will imply the development on the following topics: Block A: objectives of this section can be classified into two categories: A1) research and development of computational algorithms; and A2) increase the complexity of the systems under study. Thus, first part will be devoted to improve efficiency of ab initio algorithms to be used in more complex systems, Block B) In order to develop strategies to design and improve materials, we would mainly focus on: B1) the study of optical properties of perovskite and sheelite based materials, such as photoluminescence and radioluminescence, B2) Photoluminescence enhancement in metal oxide nanocrystals. B3) Unreveiling the growth mechanism of nanocrystals and morphological features by the combined used of experimental and ab initio surface energy calculations. Keeping in mind the objectives and topics that the project is going to cover, together with the collaborations with national and international research groups, we consider this project is in the current frontier of an interdisciplinary field where chemistry, physics and materials science converge. The methods and techniques that will be used to reach the objectives will contribute, by themselves, to enhance the scientific excellence. Moreover, it would not be possible without the participation of outstanding research groups and the proper collaboration between theoreticians and experimentalists. The relevance of the project can be considered as very high, keeping in mind the implications of improving computational techniques and the proposals of specific aims. (AU)