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Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations
Jin, Yuanyuan1,2; Lu, Shengjie3; Hermann, Andreas4,5; Kuang, Xiaoyu6; Zhang, Chuanzhao1; Lu, Cheng2,7,8; Xu, Hongguang3; Zheng, Weijun3
Source PublicationSCIENTIFIC REPORTS
2016-07-21
ISSN2045-2322
DOI10.1038/srep30116
Volume6
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology
WOS SubjectMultidisciplinary Sciences
WOS Research AreaScience & Technology - Other Topics
WOS KeywordSIZED SILICON CLUSTERS ; STABILITY ; GE ; SN ; TRANSITION ; DIAMOND ; IRON ; ATOM ; PB
AbstractWe present a combined experimental and theoretical study of ruthenium doped germanium clusters, RuGen- (n = 3-12), and their corresponding neutral species. Photoelectron spectra of RuGen- clusters are measured at 266 nm. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) are obtained. Unbiased CALYPSO structure searches confirm the low-lying structures of anionic and neutral ruthenium doped germanium clusters in the size range of 3 <= n <= 12. Subsequent geometry optimizations using density functional theory (DFT) at PW91/LANL2DZ level are carried out to determine the relative stability and electronic properties of ruthenium doped germanium clusters. It is found that most of the anionic and neutral clusters have very similar global features. Although the global minimum structures of the anionic and neutral clusters are different, their respective geometries are observed as the low-lying isomers in either case. In addition, for n > 8, the Ru atom in RuGen-/0 clusters is absorbed endohedrally in the Ge cage. The theoretically predicted vertical and adiabatic detachment energies are in good agreement with the experimental measurements. The excellent agreement between DFT calculations and experiment enables a comprehensive evaluation of the geometrical and electronic structures of ruthenium doped germanium clusters.
Language英语
WOS IDWOS:000380262500001
PublisherNATURE PUBLISHING GROUP
Citation statistics
Cited Times:15[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/170351
Collection中国科学院大连化学物理研究所
Corresponding AuthorKuang, Xiaoyu; Lu, Cheng; Xu, Hongguang
Affiliation1.Yangtze Univ, Dept Phys & Optoelect Engn, Jingzhou 434023, Peoples R China
2.Nanyang Normal Univ, Dept Phys, Nanyang 473061, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
4.Univ Edinburgh, Ctr Sci Extreme Condit, Edinburgh EH9 3JZ, Midlothian, Scotland
5.Univ Edinburgh, Sch Phys & Astron, SUPA, Edinburgh EH9 3JZ, Midlothian, Scotland
6.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
7.Univ Nevada, Dept Phys, Las Vegas, NV 89154 USA
8.Univ Nevada, High Pressure Sci & Engn Ctr, Las Vegas, NV 89154 USA
Recommended Citation
GB/T 7714
Jin, Yuanyuan,Lu, Shengjie,Hermann, Andreas,et al. Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations[J]. SCIENTIFIC REPORTS,2016,6.
APA Jin, Yuanyuan.,Lu, Shengjie.,Hermann, Andreas.,Kuang, Xiaoyu.,Zhang, Chuanzhao.,...&Zheng, Weijun.(2016).Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations.SCIENTIFIC REPORTS,6.
MLA Jin, Yuanyuan,et al."Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations".SCIENTIFIC REPORTS 6(2016).
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