Yang Liu, Ji Hanyang, Liu Xiaojie, Lu Wen-Cai
Center for Quantum Sciences and School of Physics Northeast Normal University Changchun 130117 China.
Center for Advanced Optoelectronic Functional Materials Research and Key Laboratory of UV Light-Emitting Materials and Technology of Ministry of Educations Northeast Normal University Changchun 130024 China.
ChemistryOpen. 2019 Feb 14;8(2):210-218. doi: 10.1002/open.201800284. eCollection 2019 Feb.
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.
通过从头算计算研究了具有环堆积 motif 的水簇的结构和相互作用能。水簇的结构是通过堆叠四聚体、五聚体和六聚体的单环或多环构建而成的。我们发现，在单环堆积 motif 中，最稳定的异构体呈现出交替的顺时针 - 逆时针堆积模式。我们还表明，与两层多环堆积异构体相比，四层单环堆积异构体在能量上并不有利。还根据氢键强度和水分子的弹性畸变分析了异构体的相对稳定性。
