Uncovering the structural, electronic and vibrational properties of atomically precise PdmCun clusters and their interaction with CO2 molecule

In this work, we address the structural stability, electronic properties and effect of metal-metal interaction on Raman spectra of icosahedral (Ih) PdmCun (m + n = 13) clusters using first principles calculations based on dispersion-corrected density functional theory (DFT-D2). Initially, we investigated the relative stability of Ih PdmCun clusters over monometallic Ih Pd13 and Cu13 clusters by calculating the average binding energy per atom,...