Effect of transition metal doping on the structural, magnetic, and vibrational properties ofTe(n)clusters: a DFT study

摘要

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 ofTe(n)(n= 6, 8, 10, and 12) clusters using density functional theory calculations. We notice that out of different doped clusters, the one withn= 10 exhibits the lowest symmetry. However, all the doped clusters have planner structure similar to pristineTe(n)clusters. The calculation of vibrational frequencies along with Raman spectra reveals the unstable nature ofTM@Te(6)clusters reflected via the observation of imaginary vibrational frequencies. Interestingly, we observe that binding energy per atom forTM@Te(n)clusters is more thanTe(n)and the eigenvalue spectrum ofTM@Te(n)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-dopedTe(n)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).