Cubic-like A4B4 (A = Be, Mg, Ca; B = O) clusters for novel potential applications under density functional study

A density functional investigation of A₄B₄ (A = Be, Mg, Ca; B = O) metal-oxide clusters series is carried out in search for the stable and potential candidates. The minimum energy isomers for each of the A₄B₄ systems are identified, and frontier molecular orbitals (FMOs) have been generated and analyzed for the same. It is noteworthy that two nearly cubic-like stable motifs have been identified along with favorable electronic and optical properties that may be utilized for developing novel, useful nanomaterials. All the A₄O₄ systems revealed to be of cubic-like lowest energy structures, very interestingly, cubic Mg₄O₄ (λ = 418 Å) and cubic Ca₄O₄ (λ = 552 Å) are obtained as visible active clusters, which certainly confirms their promises in developing novel cluster-assembled nanomaterials with different dimensions with applications in optical and semiconductor arenas. Simulated infrared spectra of these identified novel cubic-like cluster-building units might help experimentalists with the possible synthesis and applications.