Insights into the magnetic properties and hydrogen interaction characteristics of the Au9M (M = Y and Mo) systems

Abstract

The s-d hybridisation in bimetallic nanocluster systems constitutes a fascinating topic that has recently garnered significant interest from researchers. In this work, we compared the effects of electronic configurations on the magnetic properties and hydrogen interaction capabilities of the Au₉Y and Au₉Mo clusters using density functional theory calculations. The singlet Au9Y is nonmagnetic, whereas the quartet Au₉Mo exhibits a magnetic moment of 3 µB, which is consistent with their electronic configurations 1S²1P⁶1D⁴ and 1S²1P⁶1D64d_Mo³, respectively. Spin density analysis reveals that the origin of the magnetic moment is primarily due to the localisation of electrons within 4d-M orbitals. We also report the possible infrared vibrational spectra of Au₉M@H₂ (M = Mo and Y), which have not been documented in the literature to date. We anticipate that our results will enhance the theoretical understanding of Au9M@H2 clusters and aid experimental efforts to elucidate the structure of Au₉M species.