Atomic Structure and Growth Relationships of TaSi\(_{n}^{ - }\) (n = 12–17) Monoanionic Silicon–Tantalum Clusters

Abstract

This paper presents results of density functional calculations of the atomic structure and electronic spectrum of \({\text{TaSi}}_{n}^{ - }\) (n = 12–17) clusters with the use of three distinct functionals. We analyze how the choice of the functional influences cluster structure optimization results and compare calculated electronic spectra of the most stable cluster isomers with measured photoelectron spectra, which makes it possible to assess the adequacy of the calculation method and identify the structure of the clusters.