Electron Delocalization Determined Anomalous Stability in Small Water Rings

[1312.3999] Electron Delocalization Determined Anomalous Stability in Small Water Rings Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Atomic and Molecular Clusters arXiv:1312.3999 (physics) [Submitted on 14 Dec 2013] Title: Electron Delocalization Determined Anomalous Stability in Small Water Rings Authors: Bo Wang , Minsi Xin , Xing Dai , Ruixia Song , Yan Meng , Zhigang Wang , Ruiqin Zhang View a PDF of the paper titled Electron Delocalization Determined Anomalous Stability in Small Water Rings, by Bo Wang and 6 other authors View PDF Abstract: Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron delocalization. Our density functional theory calculations show that small water rings (H2O)n of n=3 or 4 show strong electron delocalization originating from both the hydrogen and oxygen atoms and extending to the ring center. This is very different from larger rings. Further energy decomposition of rings with n=3-6 demonstrates an upward trend in the polarization component but an decrease in the electrostatic and exchange repulsion components, presenting a minimum and accounting for 33% of interaction energy at n=3. This significantly promotes stability of the small water rings. Our findings provide a comprehensive analysis and improve our understanding of the stability characteristics of water clusters. Subjects: Atomic and Molecular Clusters (physics.atm-clus) ; Chemical Physics (physics.chem-ph) Cite as: arXiv:1312.3999 [physics.atm-clus] (or arXiv:1312.3999v1 [physics.atm-clus] for this version) https://doi.org/10.48550/arXiv.1312.3999 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Phys. Chem. Chem. Phys. 2015,17, 2987-2990 Related DOI : https://doi.org/10.1039/c4cp05129g Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Sat, 14 Dec 2013 03:02:48 UTC (824 KB) Full-text links: Access Paper: View a PDF of the paper titled Electron Delocalization Determined Anomalous Stability in Small Water Rings, by Bo Wang and 6 other authors View PDF view license Current browse context: physics.atm-clus < prev | next > new | recent | 2013-12 Change to browse by: physics physics.chem-ph References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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