Abstract
This paper presents a combined IR photo dissociation (IR-PD) spectroscopic and DFT computational study of cold Rhodium cluster N2 adsorbate complexes, [Rhi(N2)m]+ = (i,m), in the ranges of i = 6, …, 15 and m = 1, …, 16. DFT modelling of naked Rhodium clusters Rhi +, i = 6, 7, 9 reveals high spin states (10tet, 13tet, and 17tet) of octahedral structures (i = 6, 7), and a tricapped trigonal prism (i = 9). The IR spectra of single N2 adsorptions red shift in line with the established charge dilution model, and they reveal evidence for structural and/or spin isomers in cases of larger clusters (i,1), i ≥ 12. The IR spectra of cluster adsorbate complexes at or close to N2 saturation indicate strong vibrational couplings and likely isomorphism. Together, the IR-PD and DFT spectra of the [Rh7(N2)12]+ = (7,12) complex reveal spin quenching into a triplet state—as compared to the 13tet state of naked Rh7 +. This study is the starting point for systematic investigations of Rhodium cluster N2 adsorbates and of Rhodium Iron hetero cluster N2 adsorbates, which are work in progress.
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