Effect of transition metal doping on the structural, magnetic, and vibrational properties of Ten clusters: a DFT study

Transition metal chalcogenides (TMCs) nanomaterials have become of great scientific interest due to unusual physical and chemical properties and the useful technological applications. Here, we have studied the effect of different transition metal (TM) doping on the structural, electronic, magnetic, and vibrational properties of Ten (n = 6, 8, 10, and 12) clusters using density functional theory calculations. We notice that out of different doped clusters, the one with n = 10 exhibits the lowest symmetry. However, all the doped clusters have planner structure similar to pristine Ten clusters. The calculation of vibrational frequencies along with Raman spectra reveals the unstable nature of TM@Te6 clusters reflected via the observation of imaginary vibrational frequencies. Interestingly, we observe that binding energy per atom for TM@Ten clusters is more than Ten and the eigenvalue spectrum of TM@Ten reveals that the transition metal energy levels lie between Te energy levels. The accumulation of charge around the transition metals indicates their more electronegative nature. Additionally, significant quenching of magnetic moment is observed in Ni-doped Ten clusters. In order to understand the microscopic origin of magnetic properties, we have done a detailed analysis of local magnetic moment associated with different atoms along with projected density of states (PDOS).