Predicting the Photoelectron Spectra of Quasi Octahedral Al₆Mo^- Cluster.

ABSTRACT: We have recently developed a computational methodology to separate the effects of size, composition, symmetry and fluxionality in explaining the experimental photoelectron spectra of mixed-metal clusters. This methodology was successfully applied first in explaining the observed differences between the spectra of Al₁₃^- and Al₁₂Ni^- and more recently to explain the measured spectra of Al_nMo^-, n=3-5,7 clusters. The combination of our approach and new synthesis techniques can be used to prepare cluster-based materials with tunable properties. In this work we use the methodology to predict the spectrum of Al₆Mo^-. This system was chosen because its neutral counterpart is a perfect octahedron and it is distort

SUBMITTER: Acioli PH 

PROVIDER: S-EPMC7197085 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature