The investigation of structure and IR spectra for hydrated potassium ion clusters K+(H2O)(n=1-16) by density functional theory

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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, Hongxia 2; Zhou, Yongquan1 ; Miao, Juntao 1,3; Fang, Chunhui1 ; Fang, Yan1 ; Sun, Pengchao 3; Ge, Haiwen1 ; Liu, Hongyan 1,3
	2016-11-22
发表期刊	EUROPEAN PHYSICAL JOURNAL D
卷号	70 期号:11
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.
语种	英语
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	盐湖资源与化学实验室中国科学院青海盐湖研究所
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
推荐引用方式 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).