Vibrational and electronic properties of Al$_{12}$M (M=Cu, Zn) clusters: DFT calculations

TL;DR

This study uses DFT calculations to explore the vibrational and electronic properties of Al12M clusters doped with Zn and Cu, revealing their spin states, ionization energies, and electronic hybridization characteristics.

Contribution

It provides new insights into the vibrational and electronic behaviors of Al12M clusters with different dopants using multiple DFT functionals.

Findings

Clusters favor low-spin states across functionals.

Doped clusters have lower ionization energy and electron affinity.

Al12Cu shows higher electronic hybridization than Al12Zn.

Abstract

In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with three different functionals: PBE, PBE0, and TPSSh. Additionally, the doped clusters exhibit lower ionization energy and electron affinity compared to the neutral Al$_{13}$ cluster. The density of states show a higher degree of hybridization in Al$_{12}$Cu compared to Al$_{12}$Zn.