First principles studies on the electronic structure, stability, and magnetic properties of Cr_nTe_m (1≤n≤6, 1≤m≤8) clusters have been carried out within a density functional framework. Investigations into the energetic stability indicate that Cr₄Te₆ and Cr₆Te₈ are energetically stable species. The Cr₄Te₆ cluster is found to be nonmagnetic and to have a large HOMO-LUMO gap. Energetic and electronic stability are not always correlated as Cr₆Te₈ is marked by a much smaller HOMO-LUMO gap, is magnetic, and has a high electron affinity of 3.39 eV. The stability of Cr₆Te₈ is enhanced by adding charge donating ligands to form stable Cr₆Te₈(PEt₃)₆ clusters.

在密度泛函框架内，对Cr _n Te _m（1≤n≤6，1≤m≤8）团簇的电子结构，稳定性和磁性能进行了第一性原理研究。对能量稳定性的研究表明，Cr ₄ Te ₆和Cr ₆ Te ₈是能量稳定的物种。发现Cr ₄ Te ₆团簇是非磁性的，并且具有较大的HOMO-LUMO间隙。能量和电子稳定性并不总是相关的，因为Cr ₆ Te _8的HOMO-LUMO间隙小得多，具有磁性，并具有3.39 eV的高电子亲和力。Cr ₆的稳定性特₈是通过将电荷供体配体以形成稳定的增强的Cr ₆ TE ₈（宠物₃）₆簇。