Noble Gas Encapsulated Endohedral Zintl Ions Ng@Pb122– and Ng@Sn122– (Ng = He, Ne, Ar, and Kr): A Theoretical Investigation

摘要: The stability of the molecular cage clusters formed by noble gas (Ng) encapsulation in negatively charged Zintl ions like Pb122– and Sn122– has been investigated through density functional theory ab initio dynamics simulation studies. computed structural parameters, energetics, natural charge values along with results suggest that they are thermodynamically unstable respect to dissociation into respective Ng atom parent cage; however, most these endohedral kinetically stable. He@Pb122–, He@Sn122–, Ne@Pb122–, Ne@Sn122–, H2 encapsulated preserve their integrity throughout even at 700 K, while Ar@Sn122–, He2@Pb122–, Ar@Pb122–, Kr@Pb122– found retain structures only lower temperatures 150, 500, 77 respectively. Among all clusters, Kr@Sn122– is be least stable as Kr comes out from th...