1. Ring‐Stacking Water Clusters: Morphology and Stabilities
- Author
-
Liu Yang, Xiaojie Liu, Wen-Cai Lu, and Hanyang Ji
- Subjects
Materials science ,Full Paper ,Mathematics::Commutative Algebra ,010405 organic chemistry ,Pentamer ,Hydrogen bond ,ab initio calculations ,Stacking ,General Chemistry ,Full Papers ,Random hexamer ,hydrogen bonding ,electronic structure ,010402 general chemistry ,Ring (chemistry) ,01 natural sciences ,0104 chemical sciences ,Crystallography ,Tetramer ,Ab initio quantum chemistry methods ,Physics::Atomic and Molecular Clusters ,weak interactions ,Molecule ,Physics::Chemical Physics ,perturbation theory - 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.
- Published
- 2019