Physical Sciences and Mathematics Commons^™

Geometry And Electronic Structure Of Doped Clusters Via The Coalescence Kick Method, Boris Averkiev

All Graduate Theses and Dissertations, Spring 1920 to Summer 2023

Developing chemical bonding models in clusters is one of the most challenging tasks of modern theoretical chemistry. There are two reasons for this. The first one is that clusters are relatively new objects in chemistry and have been extensively studied since the middle of the 20th century. The second reason is that clusters require high-level quantum-chemical calculations; while for many classical molecules their geometry and properties can be reasonably predicted by simpler methods.

The aim of this dissertation was to study doped clusters and explain their chemical bonding. The research was focused on three classes of compounds: aluminum clusters doped …