Title: Cover Feature: Role of Anharmonicity and Bimetallic Intermixing in the IR and Raman Spectra of Cun and PdnCu6-n (n < 7) clusters. Ab Initio Benchmarking of DFT (Small Struct. 5/2026)
Authors: Katarzyna M. Krupka, Alexander O. Mitrushchenkov, María Pilar de Lara-Castells
DOI: 10.1002/sstr.70488
Date: 2026-05-21
Working Group: WG3
Grant Period: GP4
Grant Period Goal (number): 13
Covered deliverables from the MoU (number): 5.3.3
Countries involved: Spain, Frace
Number of female/young/ITC coauthors: 2/1/0
Is the publication open access?: Yes
Is the publication co-lead by a YRI?: No
Abstract: Graphical Abstract. Ab Initio Benchmarking. State-of-the-art ab initio benchmarks for Cu and Pd-Cu clusters (up to six atoms) provide reliable harmonic wavenumbers and assess DFT accuracy for IR/Raman spectra. Bonding evolves from molecule-like to delocalized metallic behavior, shaping vibrational spectra. Triplet Pd6 is among the exceptions, requiring a multireference treatment that reveals a Jahn–Teller-distorted octahedral geometry. Validated DFT, including anharmonic effects, enables spectroscopic assignment. More in the Research Article (10.1002/sstr.70450), María Pilar de Lara-Castells and co-workers.
