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Density functional study on cage and noncage (Fe2O3)(n) clusters
Ding, Xun-Lei1; Xue, Wei1,2; Ma, Yan-Ping1; Wang, Zhe-Chen1,2; He, Sheng-Gui1
2009-01-07
Source PublicationJOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
Volume130Issue:1
AbstractBoth cage and noncage structures of (Fe2O3)(n) (n=2-6 and 10) clusters are studied using density functional theory. All the cage structures are stable without imaginary vibrational frequency but the global minima are the noncage clusters for most cases. Our results show that oxidation of Fe4On (n < 6) clusters by O-2 at room temperature is exothermic, while oxidation of n >= 6 clusters is endothermic. This is in qualitative agreement with an experimental observation that only Fe4On+ (n >= 6) clusters are produced in a laser vaporization source under saturated O-2 growth conditions. Since (Fe2O3)(n) clusters have high stability and different structural and bonding properties from those of the bulk Fe2O3, they may serve as good models for predicting or interpreting novel properties of Fe2O3 nanomaterials.
KeywordAtomic Clusters Bonds (Chemical) Density Functional Theory Iron Compounds Molecular Configurations Oxidation
DOI10.1063/1.3054185
Indexed BySCI
Language英语
WOS IDWOS:000262372600008
PublisherAMER INST PHYSICS
Citation statistics
Cited Times:37[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/68288
Collection中国科学院化学研究所
Corresponding AuthorHe, Sheng-Gui
Affiliation1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
Recommended Citation
GB/T 7714
Ding, Xun-Lei,Xue, Wei,Ma, Yan-Ping,et al. Density functional study on cage and noncage (Fe2O3)(n) clusters[J]. JOURNAL OF CHEMICAL PHYSICS,2009,130(1).
APA Ding, Xun-Lei,Xue, Wei,Ma, Yan-Ping,Wang, Zhe-Chen,&He, Sheng-Gui.(2009).Density functional study on cage and noncage (Fe2O3)(n) clusters.JOURNAL OF CHEMICAL PHYSICS,130(1).
MLA Ding, Xun-Lei,et al."Density functional study on cage and noncage (Fe2O3)(n) clusters".JOURNAL OF CHEMICAL PHYSICS 130.1(2009).
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