Chapter 24 - Ligand-protected clusters

Abstract

Ligand-protected gold clusters have played a central role in the recent progress of ligand-protected clusters. Indeed, various properties of the gold clusters including optical, catalytic, and magnetic properties have been explored. Under these circumstances, theoretical studies have constantly contributed to such progress, providing valuable insights for understanding the origins of their properties. In this chapter, we briefly introduce representative theoretical studies of thiolate-protected gold clusters, the most widely investigated metal clusters. Then, we review recent advancements in the research of phosphine-protected gold clusters from theoretical point of views in this decade.