Abstract
Heteronuclear metal dimers have several applications in scientific domains which entail the need for understanding their properties. Accordingly, a computational and theoretical analysis based on the Conceptual Density Functional Theory (CDFT) descriptors is reported to explain electronic properties and stability of CuM, RhM, YM, LaM and AuM-type heteronuclear dimers, where M = metal. Moreover, CuM-type dimers are revealed to be the most stable while LaM-type dimers the least. A reasonable correlation exists between the selected descriptors and HOMO-LUMO gap. Computational and empirically calculated data run parallel supporting the consistency of our computations. It is believed that the present examination would help in exploring the most competent and stable hetero-metal dimer for potent applications.
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