Theoretical study on electron property and local structure in Co-P amorphous alloy
文献类型：期刊论文
| 作者 | Fang, ZG; Fan, KN; Jiang, HL
|
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2004-12 |
| 卷号 | 17期号:6页码:684-688 |
| 关键词 | Co-P amorphous alloy electron property local structure |
| ISSN号 | 1674-0068 |
| 文献子类 | Article |
| 英文摘要 | In order to study the electron property and the microlocal structure of Co-P amorphous alloy, a series of single-P (ConP) and two-P (ConP2) cluster models were chosen according to the experiment fact of the possible presence of direct P-P contact and short-range-ordering in the amorphous alloy. ConP and ConP2 cluster models were calculated with the DFT method and calculations showed that P(phosphor) accepted electron from Co(cobalt) in single-P (Co2P(2), Co3P(1) and Co4P(2)) cluster models, which agrees well with the Pauli electronegative rule, and a very strong interaction between Co and P resulted in formation stable clusters Co2P(2), Co3P(1) and Co4P(2). However, two-P (ConP2) cluster models and single-P cluster Co5P(1) were unstable, and it was impossible to present direct P-P contact in two-P (ConP2) cluster models. It could be concluded that the Clusters Co2P(2), Co3P(1) and Co4P(2) is more reasonable to represent the local structure of Co-P amorphous alloy. |
| WOS关键词 | NI-P ; METAL PHOSPHIDES ; PARTICLES ; MODELS ; EXAFS ; DFT |
| WOS研究方向 | Physics |
| 语种 | 中文 |
| WOS记录号 | WOS:000227053200007 |
| 出版者 | CHINESE PHYSICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/273985]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Fan, KN |
| 作者单位 | 1.Anshan Univ Sci & Technol, Sch Chem Engn, Anshan 114044, Peoples R China 2.Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China |
| 推荐引用方式 GB/T 7714 | Fang, ZG,Fan, KN,Jiang, HL. Theoretical study on electron property and local structure in Co-P amorphous alloy[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(6):684-688. |
| APA | Fang, ZG,Fan, KN,&Jiang, HL.(2004).Theoretical study on electron property and local structure in Co-P amorphous alloy.CHINESE JOURNAL OF CHEMICAL PHYSICS,17(6),684-688. |
| MLA | Fang, ZG,et al."Theoretical study on electron property and local structure in Co-P amorphous alloy".CHINESE JOURNAL OF CHEMICAL PHYSICS 17.6(2004):684-688. |
入库方式： OAI收割
来源：上海药物研究所
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