ISL OpenIR  > 青海盐湖研究所知识仓储
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
Source PublicationEUROPEAN PHYSICAL JOURNAL D
Volume70Issue:11
SubtypeArticle
AbstractThe 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 HeadingsScience & Technology ; Physical Sciences
WOS KeywordAB-INITIO CALCULATIONS ; AQUEOUS-SOLUTIONS ; INFRARED-SPECTROSCOPY ; X-RAY ; PHOTOELECTRON-SPECTROSCOPY ; METAL-IONS ; WATER ; K+ ; COORDINATION ; SIMULATIONS
Indexed BySCI
Language英语
WOS Research AreaOptics ; Physics
WOS SubjectOptics ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000397050900001
Citation statistics
Document Type期刊论文
Identifierhttp://ir.isl.ac.cn/handle/363002/6194
Collection青海盐湖研究所知识仓储
盐湖资源与化学实验室
Affiliation1.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
Recommended Citation
GB/T 7714
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).
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zhu, Fayan]'s Articles
[Zhou, Hongxia]'s Articles
[Zhou, Yongquan]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zhu, Fayan]'s Articles
[Zhou, Hongxia]'s Articles
[Zhou, Yongquan]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zhu, Fayan]'s Articles
[Zhou, Hongxia]'s Articles
[Zhou, Yongquan]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.