Prediction and characterization of novel polynuclear superalkali cations

	Prediction and characterization of novel polynuclear superalkali cations
	Tong J ; Wu ZJ ; Li Y ; Wu D
刊名	dalton transactions
	2013
卷号	42 期号:2 页码:577-584
关键词	ELECTRON PROPAGATOR CALCULATIONS IONIZATION MASS-SPECTROMETRY DOPED LITHIUM CLUSTERS AB-INITIO SEMIDIRECT ALGORITHMS OXALATE MONOHYDRATE SUPERATOM COMPOUNDS MOLECULES ENERGIES CRYSTAL
ISSN号	1477-9226
通讯作者	wu zj
中文摘要	a series of polynuclear superalkali cations yli3+ (y = o-2, co4, c2o4, and c2o6) have been studied using ab initio method. the structural characters and stabilities of these systems are found to be related to the nature of the central cores. in the lowest-energy structure of the c2o4li3+ cations, the central group features a slight distortion. while in the global minima of o2li3+, co4li3+ and c2o6li3+ cations, the central cores are divided into various units including one peroxo group (o-2). these yli3+ (y = o-2, co4, c2o4, and c2o6) species exhibit very low vertical electron affinities of 3.01-3.85 ev (except one outlier in one of the o2li3+ species which lie much higher in energy than the most stable structure) and hence should be classified as superalkali cations, and the corresponding neutral species can be regarded as superalkalies. such polynuclear superalkalies are candidates to the superatoms and offered potential building blocks for the assembly of new materials in which strong electron donors are involved.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000312219800034
公开日期	2014-04-18
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/50434]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Tong J,Wu ZJ,Li Y,et al. Prediction and characterization of novel polynuclear superalkali cations[J]. dalton transactions,2013,42(2):577-584.
APA	Tong J,Wu ZJ,Li Y,&Wu D.(2013).Prediction and characterization of novel polynuclear superalkali cations.dalton transactions,42(2),577-584.
MLA	Tong J,et al."Prediction and characterization of novel polynuclear superalkali cations".dalton transactions 42.2(2013):577-584.