The Ionization Energies of Dust-Forming Metal Oxide Clusters

TL;DR

This study uses density functional theory to analyze ionization energies of metal-oxide clusters relevant to dust formation in stellar environments, providing insights into their stability and nucleation processes.

Contribution

It offers the first detailed computational analysis of ionization energies for key metal-oxide clusters involved in stellar dust nucleation.

Findings

Magnesia, alumina, and titania clusters show little variation in ionization energies with size.

Silicon monoxide clusters exhibit decreasing ionization energies as size increases.

Results constrain the stability and nucleation conditions of dust-forming clusters in space.

Abstract

Stellar dust grains are predominantly composed of mineralic, anorganic material forming in the circumstellar envelopes of oxygen-rich AGB stars. However, the initial stage of the dust synthesis, or its nucleation, is not well understood. In particular, the chemical nature of the nucleating species, represented by molecular clusters, is uncertain. We investigated the vertical and adiabatic ionization energies of four different metal-oxide clusters by means of density functional theory. They included clusters of magnesia (MgO)$_n$, silicon monoxide (SiO)$_n$, alumina (Al$_2$O$_3$)$_n$, and titania (TiO$_2$)$_n$ with stoichiometric sizes of $n$=1$-$8. The magnesia, alumina, and titania clusters showed relatively little variation in their ionization energies with respect to the cluster size n: 7.1$-$8.2 eV for (MgO)$_n$, 8.9$-$10.0 eV for (Al$_2$O$_3$)$_n$, and 9.3$-$10.5 eV for (TiO$_2$)$_n$. In contrast, the (SiO)$_n$ ionization energies decrease with size $n$, starting from 11.5 eV for $n$=1, and decreasing to 6.6 eV for $n$=8. Therefore, we set constraints on the stability limit for neutral metal-oxide clusters to persist ionization through radiation or high temperatures and for the nucleation to proceed via neutral-neutral reactions.