ICCAS OpenIR
Ground State Structures of Fe2O4-6+ Clusters Probed by Reactions with N-2
Xue, Wei1,2; Yin, Shi1,2; Ding, Xun-Lei1; He, Sheng-Gui1; Ge, Mao-Fa1
2009-05-07
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume113Issue:18Pages:5302-5309
AbstractReactions of small cationic iron oxide clusters (Fe2O4-6+) with N-2 are investigated by experiments and first principle calculations. The cationic iron oxide clusters are generated by reaction of laser ablated iron plasma with O-2 in a supersonic expansion, and are reacted with N-2 in a fast flow reactor at near room temperature conditions. Cluster cations are detected by a time-of-flight mass spectrometer. The substitution reaction Fe2On+ + N-2 -> Fe2On-2N2+ + O-2 is observed for n = 5 but not for n = 4 and 6. Density functional theory calculations predict that the low-lying energy structures of Fe2O4-6+ are with side-on (eta(1)-O-2) or end-on (eta(2)-O-2) bonded molecular oxygen unit(s). The calculations further predict that the substitution of eta(1)-O-2 and eta(2)-O-2 in Fe2O4.6+ Clusters by N-2 is exothermic and subject to negative and positive overall reaction barriers, respectively, at room temperature. We thus propose that the ground state structures of Fe2O4+ and Fe2O6+ contain eta(2)-O-2. In contrast, both the experiment and theory favor a eta(1)-O-2 in the ground state structure of Fe2O5+.
DOI10.1021/jp810426s
Indexed BySCI
Language英语
WOS IDWOS:000265631000006
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:41[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65930
Collection中国科学院化学研究所
Corresponding AuthorHe, Sheng-Gui
Affiliation1.Chinese Acad Sci, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Xue, Wei,Yin, Shi,Ding, Xun-Lei,et al. Ground State Structures of Fe2O4-6+ Clusters Probed by Reactions with N-2[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2009,113(18):5302-5309.
APA Xue, Wei,Yin, Shi,Ding, Xun-Lei,He, Sheng-Gui,&Ge, Mao-Fa.(2009).Ground State Structures of Fe2O4-6+ Clusters Probed by Reactions with N-2.JOURNAL OF PHYSICAL CHEMISTRY A,113(18),5302-5309.
MLA Xue, Wei,et al."Ground State Structures of Fe2O4-6+ Clusters Probed by Reactions with N-2".JOURNAL OF PHYSICAL CHEMISTRY A 113.18(2009):5302-5309.
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