Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X = SO4, CO3, O)

Ab initio computations ate tarried out to assess the noble gas (Ng) binding capability of BeSO4 cluster. We have further compared the stability of NgBeSO(4) with that of the recently detected NgBeCO(3) cluster. The Ng-Be bond in NgBeCO(3) is somewhat weaker than that in NgBeO cluster. In NgBeSO(4), the Ng-Be bond is found to be stronger compared with not only the Ng-Be bond in NgBeCO(3) but also that in NgBeO, except the He case. The Ar-Rn-bound BeSO4 analogues are viable even at room temperature. The Wiberg bond indices of Be-Ng bonds and the degree of electron transfer from Ng to Be are somewhat larger in NgBeSO(4) than those in NgBeCO(3) and NgBeO. Electron density and energy decomposition analyses are performed in search of the nature of interaction in the Be-Ng bond in NgBeSO(4). The orbital energy term (Delta E-orb) contributes the maximum (ca. 80-90%) to the total attraction energy. The Ar/Kr/Xe/Rn-Be bonds in NgBeSO(4) could be of partial covalent type with a gradual increase in covalency along Ar to Rn.