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The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)(n=1-16) by density functional theory
Zhu, Fayan1; Zhou, Hongxia2; Zhou, Yongquan1; Miao, Juntao1,3; Fang, Chunhui1; Fang, Yan1; Sun, Pengchao3; Ge, Haiwen1; Liu, Hongyan1,3
2016-11-22
发表期刊EUROPEAN PHYSICAL JOURNAL D
卷号70期号:11
文章类型Article
摘要The hydration of K+(H2O)(n) has been widely studied and believe to be important for understanding solvent properties in biological and chemical systems. However, understanding the structure and the spectrum information K+(H2O)(n) with changing n is limited. Here, we investigated the clusters K+(H2O)(n)=1-16 and further studied the IR spectrums of the most stable clusters with density functional theory. The configuration, bond length, vibration frequency were given out. It shows that K+(H2O)(8)(H2O) n, a distorted square antiprism in inner layer, is the main configuration with hydration distance r(K-OI) 0.296 nm when the hydration number n is bigger than 8. The saturated hydration number is 8 in the first hydration layer and the water molecules of the second hydration sphere have little effect on the inner ones when n > 8. A detailed classification about the hydrated water molecules was made according to the role of acceptor or donor hydrogen bonding in clusters. The vibration frequency of the different kinds of water molecules were also detailly identified. The results are valuable for further determination of the K+(H2O)(n) clusters in aqueous solutions.
WOS标题词Science & Technology ; Physical Sciences
关键词[WOS]AB-INITIO CALCULATIONS ; AQUEOUS-SOLUTIONS ; INFRARED-SPECTROSCOPY ; X-RAY ; PHOTOELECTRON-SPECTROSCOPY ; METAL-IONS ; WATER ; K+ ; COORDINATION ; SIMULATIONS
收录类别SCI
语种英语
WOS研究方向Optics ; Physics
WOS类目Optics ; Physics, Atomic, Molecular & Chemical
WOS记录号WOS:000397050900001
引用统计
文献类型期刊论文
条目标识符http://ir.isl.ac.cn/handle/363002/6194
专题青海盐湖研究所知识仓储
盐湖资源与化学实验室
作者单位1.Chinese Acad Sci, Inst Salt Lakes, Lab Salt Resources & Chem, Xining 810008, Qinghai, Peoples R China
2.Qinghai Univ, Mech Engn Coll, Xining 810001, Peoples R China
3.Grad Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Zhu, Fayan,Zhou, Hongxia,Zhou, Yongquan,et al. The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)(n=1-16) by density functional theory[J]. EUROPEAN PHYSICAL JOURNAL D,2016,70(11).
APA Zhu, Fayan.,Zhou, Hongxia.,Zhou, Yongquan.,Miao, Juntao.,Fang, Chunhui.,...&Liu, Hongyan.(2016).The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)(n=1-16) by density functional theory.EUROPEAN PHYSICAL JOURNAL D,70(11).
MLA Zhu, Fayan,et al."The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)(n=1-16) by density functional theory".EUROPEAN PHYSICAL JOURNAL D 70.11(2016).
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