Add time:08/10/2019         Source:sciencedirect.com

First principles studies on the electronic structure, stability, and magnetic properties of CrnTem (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.

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