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 Te_n (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 Te_n 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@Te_n clusters is more than Te_n and the eigenvalue spectrum of TM@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-doped Te_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).

由于不寻常的物理和化学性质以及有用的技术应用，过渡金属硫属化物（TMC）纳米材料已引起了极大的科学兴趣。在这里，我们已经研究了不同的过渡金属（TM）掺杂对的结构，电子，磁性，和振动性能的影响Ť ë _Ñ（Ñ使用密度泛函理论计算= 6，8，10，和12）的簇。我们注意到，在不同的掺杂簇中，n = 10的簇表现出最低的对称性。然而，所有的掺杂簇具有类似于原始规划器结构Ť ë _Ñ集群。振动频率和拉曼光谱的计算揭示了通过观察虚振动频率反映的T M @ T e ₆团簇的不稳定性质。有趣的是，我们观察到T M @ T e _n簇的每个原子的结合能大于T e _n，而T M @ T e _n的特征值谱揭示过渡金属能级介于Te能级之间。过渡金属周围电荷的积累表明它们更具负电性。另外，在掺Ni的T e _n团簇中观察到磁矩的明显淬灭。为了了解磁特性的微观起源，我们对与不同原子相关的局部磁矩以及预计的状态密度（PDOS）进行了详细的分析。