Density functional studies of fused dodecahedral and irregular-dodecahedral water cages

Abstract

Fused cages with maximum number of t1d bonds are modelled by combining two dodecahedral cages (DD + DD), two irregular-dodecahedral cages (IDD + IDD) and a dodecahedral cage with an irregular-dodecahedral (DD + IDD) cage and are studied using the dispersion corrected density functional method B97-D in conjunction with the cc-pVTZ basis set. The stabilization energy per water molecule for the most stable fused cages followed the order fused dodecahedral (FDD) > fused dodecahedral-irregular-dodecahedral (FDI) > fused irregular-dodecahedral (FII), and is higher than that of the corresponding single cages from which they are constituted, showing an enhanced interaction between water molecules in the fused cages.