Electronic delocalization in small water rings

Bo Wang; Minsi Xin; Xing Dai; Ruixia Song; Yan Meng; Jie Han; Wanrun Jiang; Zhigang Wang; Ruiqin Zhang

doi:10.1039/c4cp05129g

Electronic delocalization in small water rings

Bo Wang, Minsi Xin, Xing Dai, Ruixia Song, Yan Meng, Jie Han, Wanrun Jiang, Zhigang Wang^*, Ruiqin Zhang^*

^*Corresponding author for this work

Centre for Functional Photonics

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

16 Citations (Scopus)

Abstract

Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of small water clusters such as (H₂O)_n with n = 3 or 4 involves strong electron delocalization. Our first-principles calculations reveal that the electron delocalization originates from both the H and O atomic orbitals and extends to the ring center, enriching the bonding characteristics of water clusters.

Original language	English
Pages (from-to)	2987-2990
Journal	Physical Chemistry Chemical Physics
Volume	17
Issue number	5
DOIs	https://doi.org/10.1039/c4cp05129g
Publication status	Published - 7 Feb 2015

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title = "Electronic delocalization in small water rings",

abstract = "Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of small water clusters such as (H2O)n with n = 3 or 4 involves strong electron delocalization. Our first-principles calculations reveal that the electron delocalization originates from both the H and O atomic orbitals and extends to the ring center, enriching the bonding characteristics of water clusters.",

author = "Bo Wang and Minsi Xin and Xing Dai and Ruixia Song and Yan Meng and Jie Han and Wanrun Jiang and Zhigang Wang and Ruiqin Zhang",

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doi = "10.1039/c4cp05129g",

language = "English",

volume = "17",

pages = "2987--2990",

journal = "Physical Chemistry Chemical Physics",

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publisher = "Royal Society of Chemistry",

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TY - JOUR

T1 - Electronic delocalization in small water rings

AU - Wang, Bo

AU - Xin, Minsi

AU - Dai, Xing

AU - Song, Ruixia

AU - Meng, Yan

AU - Han, Jie

AU - Jiang, Wanrun

AU - Wang, Zhigang

AU - Zhang, Ruiqin

PY - 2015/2/7

Y1 - 2015/2/7

N2 - Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of small water clusters such as (H2O)n with n = 3 or 4 involves strong electron delocalization. Our first-principles calculations reveal that the electron delocalization originates from both the H and O atomic orbitals and extends to the ring center, enriching the bonding characteristics of water clusters.

AB - Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of small water clusters such as (H2O)n with n = 3 or 4 involves strong electron delocalization. Our first-principles calculations reveal that the electron delocalization originates from both the H and O atomic orbitals and extends to the ring center, enriching the bonding characteristics of water clusters.

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UR - https://www.scopus.com/record/pubmetrics.uri?eid=2-s2.0-84921641470&origin=recordpage

U2 - 10.1039/c4cp05129g

DO - 10.1039/c4cp05129g

M3 - RGC 21 - Publication in refereed journal

SN - 1463-9076

VL - 17

SP - 2987

EP - 2990

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

IS - 5

ER -

Electronic delocalization in small water rings

Abstract

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