Influence of water molecules arrangement on structure and stability of 512 and 51262 buckyball water clusters.: A theoretical study

We have performed first-principles calculations on different (H2O)(n) dodecahedral (n = 20) and tetrakaidecahedral (n = 24) buckyball water clusters. A full geometrical optimization of representative isomers of these clusters is performed with and without the presence of Ar atoms inside the water cluster. In a number of cases a rearrangement of the H-bond network is observed. The cluster stability and the possible relation between their stability and the local water molecule arrangements are analyzed. A classification scheme based on dimer configurations is introduced to efficiently correlate configurational and geometric parameters of the H-bond network within the cluster. This classification is considered helpful in building energetically favorable 3-coordinated water clusters and for finding the most stable isomer configuration. (C) 2003 Elsevier B.V. All rights reserved.