Structural evolution and electronic properties of cosin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations
文献类型：期刊论文
| 作者 | Yang, Bin1,2; Xu, Xi-Ling1,2; Xu, Hong-Guang1,2; Farooq, Umar1,3; Zheng, Wei-Jun1,2 |
| 刊名 | Physical chemistry chemical physics
 |
| 出版日期 | 2019-03-21 |
| 卷号 | 21期号:11页码:6207-6215 |
| ISSN号 | 1463-9076 |
| DOI | 10.1039/c8cp07734g |
| 通讯作者 | Xu, hong-guang(xuhong@iccas.ac.cn) ; Zheng, wei-jun(zhengwj@iccas.ac.cn) |
| 英文摘要 | The structural and electronic properties of cobalt-doped silicon clusters, cosin- (n = 3-12), are investigated using mass-selected anion photoelectron spectroscopy combined with quantum chemistry calculations. the critical size from an exohedral to an endohedral structure of the anionic clusters is n = 9 and that of the neutral ones is n = 10. natural population analysis shows transfer of electrons from the silicon framework to the co atom. the total magnetic moments of cosi3- and cosi4- clusters are 2 (b), while those of cosin- (n = 5-12) clusters are 0 (b). the experimental measurements show that cosi10- has the highest vertical detachment energy among all the cosin- (n = 3-12) clusters in the current study. the theoretical calculations show that cosi10- has a c-3v symmetrical tetracapped trigonal prism structure and very large homo-lumo gap. both experimental and theoretical results imply that cosi10- has unusual stability. its special stability is attributed to its highly symmetric structure and closed-shell molecular orbital configuration. the structure of neutral cosi10 has relatively lower symmetry as compared to that of cosi10- due to jahn-teller distortion. |
| WOS关键词 | BASIS-SETS ; MAGNETIC-PROPERTIES ; SILICON CLUSTERS ; THIN-FILM ; SI ; ATOMS ; NANOTUBES ; ALUMINUM ; ELEMENTS ; SINGLES |
| WOS研究方向 | Chemistry ; Physics |
| WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| WOS记录号 | WOS:000462659300033 |
| 出版者 | ROYAL SOC CHEMISTRY |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372625 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Xu, Hong-Guang; Zheng, Wei-Jun |
| 作者单位 | 1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.COMSATS Univ Islamabad, Dept Chem, Abbottabad Campus, Abbottabad, Pakistan |
| 推荐引用方式 GB/T 7714 | Yang, Bin,Xu, Xi-Ling,Xu, Hong-Guang,et al. Structural evolution and electronic properties of cosin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations[J]. Physical chemistry chemical physics,2019,21(11):6207-6215. |
| APA | Yang, Bin,Xu, Xi-Ling,Xu, Hong-Guang,Farooq, Umar,&Zheng, Wei-Jun.(2019).Structural evolution and electronic properties of cosin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations.Physical chemistry chemical physics,21(11),6207-6215. |
| MLA | Yang, Bin,et al."Structural evolution and electronic properties of cosin- (n=3-12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations".Physical chemistry chemical physics 21.11(2019):6207-6215. |
入库方式： iSwitch采集
来源：大连化学物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。