Introduction:
An atomic cluster MN is a collection of a finite number (N) of M atoms. Small clusters form from growing steadily to larger aggregates that are increasingly different in shape and properties. This is a consequence of the quantum effect, in which each additional atom causes a fundamental change that results in each cluster of a given size being a unique entity. In addition to pure clusters consisting of only one element, MyAx complex clusters consisting of two elements are of great interest due to their high ability to form stable structures of their own form. These properties create enormous flexibility to create new assemblies with unique properties aimed at new applications based on highly durable clusters, called meta-atoms.
Stemming from their unique non-classical physicochemical properties, meta-atomic clusters have emerged as promising nanomaterials for modern industrial applications, in the context of optoelectronic and magnetic devices are shrinking in size more and more.
In this project, we propose to further study the molecular and electronic structure, spectral properties and possible applications of some nanoclusters in photoluminescence emission, chemical catalytic effects, and interactions with biological molecules relevant to the use of drugs in medical treatments, using not only quantum theoretical computational methods but also machine learning techniques.
Objectives:
i) Develop a new method to find and determine the overall durable structure, ii) Establish a theoretical basis and new quantum laws, and iii) investigate specific atomic cluster systems to find new applications. The project aims to establish new quantum laws that provide answers to the principles of chemical bonding in clusters, control cluster growth by doping, understanding and predicting the general effects of doping. The results of this theoretical research project are expected to influence approaches in cluster science. A longer term impact is expected for the potential applications from atomic clusters that have been studied, and ultimately for fundamental contributions to cluster science.
