Revisiting the structural pattern and the stability of (H2O)20 clusters using the dispersion corrected density functional method

Abstract

The structure and relative stability of the most stable isomers of different families of (H2O)20 clusters viz. edge-sharing pentagonal prism, face-sharing pentagonal prism, fused cube, dodecahedron and irregular-dodecahedron are studied using dispersion corrected density functional Becke97-D in conjunction with cc-pVTZ basis set. The relative stability of water clusters followed the order ESPP>FSPP>FC>DD>IDD. It is found that the relative stability depends mainly on degree of fusion, number of AADD water molecules and four-membered rings present. For a given family, the energy of isomers increases with decrease in the number of t1d hydrogen bonds.