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

Abstract

Ab initio computations are carried out to assess the noble gas (Ng) binding capability of BeSO4 cluster. We have further compared the stability of NgBeSO4 with that of the recently detected NgBeCO3 cluster. The Ng–Be bond in NgBeCO3 is somewhat weaker than that in NgBeO cluster. In NgBeSO4, the Ng–Be bond is found to be stronger compared with not only the Ng–Be bond in NgBeCO3 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 NgBeSO4 than those in NgBeCO3 and NgBeO. Electron density and energy decomposition analyses are performed in search of the nature of interaction in the Be–Ng bond in NgBeSO4. The orbital energy term (ΔEorb) contributes the maximum (ca. 80–90%) to the total attraction energy. The Ar/Kr/Xe/Rn–Be bonds in NgBeSO4 could be of partial covalent type with a gradual increase in covalency along Ar to Rn.