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

• DOI: 10.1016/j.chemphys.2003.10.032
• Publication Date: 2003-12-12T14:45:28Z
• Authors: Viorel Chihaia; Stefan Adams; Werner F. Kuhs
• Keywords: 0103 physical sciences; 01 natural sciences

Abstract We have performed first-principles calculations on different (H 2 O) 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.