Density functional study on cage and noncage (Fe2O3)(n) clusters
文献类型：期刊论文
| 作者 | Ding, Xun-Lei1; Xue, Wei1,2; Ma, Yan-Ping1; Wang, Zhe-Chen1,2; He, Sheng-Gui1 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2009-01-07 |
| 卷号 | 130期号:1 |
| 关键词 | Atomic Clusters Bonds (Chemical) Density Functional Theory Iron Compounds Molecular Configurations Oxidation |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3054185 |
| 英文摘要 | Both 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000262372600008 |
| 出版者 | AMER INST PHYSICS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/68287]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | He, Sheng-Gui |
| 作者单位 | 1.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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：化学研究所
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