| 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 | |
| 刊名 | Journal of chemical physics
 |
| 2009-01-07 | |
| 卷号 | 130期号:1页码:8 |
| 关键词 | Atomic clusters Bonds (chemical) Density functional theory Iron compounds Molecular configurations Oxidation |
| ISSN号 | 0021-9606 |
| DOI | 10.1063/1.3054185 |
| 通讯作者 | He, sheng-gui(shengguihe@iccas.ac.cn) |
| 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. |
| WOS关键词 | IRON-OXIDE CLUSTERS ; LYING ELECTRONIC STATES ; GAUSSIAN-BASIS SETS ; GAS-PHASE REACTIONS ; MOLECULAR CALCULATIONS ; PHOTOELECTRON-SPECTROSCOPY ; DFT CALCULATIONS ; CARBON-MONOXIDE ; CO OXIDATION ; FE |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| 语种 | 英语 |
| 出版者 | AMER INST PHYSICS |
| WOS记录号 | WOS:000262372600008 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2404001 |
| 专题 | 中国科学院大学 |
| 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):8. |
| 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),8. |
| MLA | Ding, Xun-Lei,et al."Density functional study on cage and noncage (fe2o3)(n) clusters".Journal of chemical physics 130.1(2009):8. |
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