Ring-Stacking Water Clusters: Morphology and Stabilities |
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Authors: | Liu Yang Hanyang Ji Dr Xiaojie Liu Prof Wen-Cai Lu |
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Institution: | 1. Center for Quantum Sciences and School of Physics, Northeast Normal University, Changchun, 130117 China;2. State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry, Jilin University Changchun, Jilin, 130021 PR China |
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Abstract: | The structures and interaction energies of water clusters with ring stacking motifs are studied by using ab initio calculations. The structures of the water clusters are constructed by stacking either single rings or multi-rings of tetramer, pentamer, and hexamer. We found that, in the single-ring-stacking motif, the most stable isomers exhibit an alternative clockwise-anticlockwise stacking pattern. We also show that four-layer single-ring-stacking isomers are not energetically favorable in comparison with those of two-layer multi-ring-stacking isomers. The relative stability of the isomers is also analyzed in terms of H-bond strength and elastic distortions of the water molecules. |
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Keywords: | ab initio calculations hydrogen bonding electronic structure weak interactions perturbation theory |
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