Theoretical Study on Electron Preperty in Fe-P Amorphous Alloy
文献类型：期刊论文
| 作者 | Fang Zhigang3; Liu Dongjie3; Wang Jindong3; Fan Kangnian1; Jiang Hualiang2
|
| 刊名 | Chemical World
 |
| 出版日期 | 2004 |
| 卷号 | 45期号:6页码:287-291 |
| 关键词 | Fe-P amorphous alloy local structure elecgron property |
| ISSN号 | 0367-6358 |
| 其他题名 | Fe-P非晶态合金局域结构和电子性质的理论研究 |
| 文献子类 | Article |
| 英文摘要 | The electron transfer between P and Fe is oan open problems in the study of Fe-P amorphous alloy. Theis problems is very important for understanding its catalytic behavior and other related properties. In order to model the local structure Fe-P amorphous alloy, a series of single-P (Fe_nP) and two-P (Fe_nP-2) cluster models were chosen according to the experimental fact that direct P-P contact and a very strong interaction between Fe and P as well as short-ordering in the amorphous alloy were present. Fe_nP and Fe_nP_2 cluster models were calculated Keith the DFT method. Calculations showed that phosphor accepted electron form iron in single-P (Fe_nP) cluster models, however, in two-P (Fe_nPk) cluster models P was an electron donor. This conclusion agreed well with the excpeirmental results showed that the direction of electron transfer depended on the local structure in FEk-P aomprhous alloy which was well-represented by Fe_nP and Fe-nP-2 cluster models. |
| WOS研究方向 | Chemistry (provided by Clarivate Analytics) |
| 语种 | 中文 |
| CSCD记录号 | CSCD:1850975 |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/268389]  |
| 专题 | 药物发现与设计中心 |
| 作者单位 | 1.Departmnet of Chemistry, Fudan university, Shanghai 200433, China.; 2.Shanghai Institute of Material Medica, Chinese Academy of Sciences, Shanghai 201203, China. 3.Anshan University of Science and Technology, Anshan, Liaoning 114044, China.; |
| 推荐引用方式 GB/T 7714 | Fang Zhigang,Liu Dongjie,Wang Jindong,et al. Theoretical Study on Electron Preperty in Fe-P Amorphous Alloy[J]. Chemical World,2004,45(6):287-291. |
| APA | Fang Zhigang,Liu Dongjie,Wang Jindong,Fan Kangnian,&Jiang Hualiang.(2004).Theoretical Study on Electron Preperty in Fe-P Amorphous Alloy.Chemical World,45(6),287-291. |
| MLA | Fang Zhigang,et al."Theoretical Study on Electron Preperty in Fe-P Amorphous Alloy".Chemical World 45.6(2004):287-291. |
入库方式： OAI收割
来源：上海药物研究所
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