The formation of noble gases dimers (Ng2: Ng=He, Ne) under encapsulation within M12O12 (M=Be, Mg, Ca) nano-clusters: A computational outlook

In this work, we studied formation of noble gases dimers (Ng 2 : Ng=He, Ne) under encapsulation within M 12 O 12 (M=Be, Mg, Ca) nano-clusters at D3-LC-ωPBE/6–311 G(d,p) level of theory. An energy decomposition analysis (EDA) was used to describe the strength of the discrete contributions to the total electronic energy of the Ng 2 @M 12 O 12 systems. Molecular orbital analysis of these systems was reported. QTAIM computations afforded meaning vision about the bond critical points (BCP) of Ng…Ng of Ng 2 @M 12 O 12 molecules. The charge decomposition analysis (CDA) theory illustrated charge transfer between two fragments. Computed thermodynamic parameters of the Ng 2 @M 12 O 12 formation were reported. Temperature and pressure effects on the ΔG values of the complex formation reactions were explored. The ADMP molecular dynamics was considered for illustration of the high stability of the Ng 2 @M 12 O 12 systems.