Title: Cluster–support and anharmonic effects in the infrared spectra of Cu5–coronene
Authors: Katarzyna M. Krupka; Malgorzata Biczysko; María Pilar de Lara-Castells
DOI: 10.1080/00268976.2025.2591130
Date: 2025-08-27
Working Group: WG3
Grant Period: GP4
Grant Period Goal (number): 13
Covered deliverables from the MoU (number): 5.3.3
Countries involved: Spain, Poland
Number of female/young/ITC coauthors: 3/1/1
Is the publication open access?: No
Is the publication co-lead by a YRI?: No
Abstract: Reliable computational protocols capable of predicting infrared (IR) spectra of atomically precise monodisperse metal clusters (AMCs), while explicitly accounting for anharmonic effects, are crucial for their spectroscopic characterization. We propose a practical protocol and demonstrate how they can be extended to assess the influence of cluster-support interactions, a key factor in experimental setups where AMCs are typically stabilized on solid surfaces. Carbon-based materials are frequently used as standard substrates, therefore coronene is considered as a prototypical molecular model of these supports as well as a representative polycyclic aromatic hydrocarbon (PAH). As a case study, we investigate the Cu5 cluster in the most stable gas-phase isolated structure (planar trapezoidal) and analyze the IR signatures of the Cu5–coronene complex. This approach provides a predictive framework for resolving intrinsic vibrational features of AMCs from substrate-induced modifications, thereby facilitating a more accurate interpretation of experimental spectra.
