Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters
文献类型：期刊论文
| 作者 | Tong J ; Wu D ; Li Y ; Wang Y ; Wu ZJ |
| 刊名 | dalton transactions
 |
| 出版日期 | 2013 |
| 卷号 | 42期号:27页码:9982-9989 |
| 关键词 | ELECTRON PROPAGATOR CALCULATIONS IONIZATION MASS-SPECTROMETRY DOPED LITHIUM CLUSTERS GAUSSIAN-BASIS SETS AB-INITIO SEMIDIRECT ALGORITHMS SUPERATOM COMPOUNDS DELTIC ACID ENERGIES MOLECULES |
| ISSN号 | 1477-9226 |
| 通讯作者 | wang y |
| 中文摘要 | a series of polynuclear superalkali cations c3x3li3+, c-3(ncn)(3)li-3(+), c3x(ncn)(2)li-3(+), c-3[c(cn)(2)](3)li-3(+), c-3(ncn)-[c(cn)(2)](2)li-3(+), c3x[c(cn)(2)](2)li-3(+) (x = o, s, se) and their corresponding neutral species were investigated by using the density functional theory. except for c3se3li3, the ionization potentials for the studied neutral species are in the range of 2.52-3.75 ev, which are lower than the ionization potential of cs atom (3.89 ev). for c3se3li3, although it has larger ip value of 4.51 ev than 3.89 ev of cs, it is still less than ip=5.39 ev of li atom. hence, they can be classified as superalkalies. in addition, the calculated results also indicated that besides the hyperlithiated configuration and segregated configuration, the excess electron may fully delocalize over various atoms (both center and ligands) in superalkalies. the present investigation gives hints to scientists that the search to a superatom can be extended by using more complicated cyclic (pseudo)oxocarbons as the central core of polynuclear superalkalies. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000320559800027 |
| 公开日期 | 2014-04-18 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50266]  |
| 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 D,Li Y,et al. Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters[J]. dalton transactions,2013,42(27):9982-9989. |
| APA | Tong J,Wu D,Li Y,Wang Y,&Wu ZJ.(2013).Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters.dalton transactions,42(27),9982-9989. |
| MLA | Tong J,et al."Superalkali character of alkali-monocyclic (pseudo)oxocarbon clusters".dalton transactions 42.27(2013):9982-9989. |
入库方式： OAI收割
来源：长春应用化学研究所
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