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

Domenii publicaţii > Chimie + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Viorel Chihaia, Stefan Adams and Werner F. Kuhs

Editorial: Chemical Physics, 297, p.271, 2004.


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.

Cuvinte cheie: - // water molecules,structure,buckyball water clusters, abinitio