|
|||||
|
|
| Theoretical study on Fe-Al clusters: geometric structure, bonding law and electronic structures | |
| 作者姓名： | CHEN Shougang YIN Yansheng WANG Daoping LU Yao |
| 作者单位： | Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266003, China;Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China,Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266003, China;Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China,Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266003, China,Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China |
| 摘 要： | Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrAl clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of Al atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, but also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results. |
| 关 键 词： | density functional theory and B3LYP method FeAl intermetallic compound cluster magnetism |
Theoretical study on Fe-Al clusters: geometric structure, bonding law and electronic structures |
|
| CHEN Shougang,YIN Yansheng,WANG Daoping,LU Yao.Theoretical study on Fe-Al clusters: geometric structure, bonding law and electronic structures[J].Progress in Natural Science,2004,14(8):675-680. | |
| Authors: | Chen Shougang Yin Yansheng Wang Daoping LU Yao |
| Institution: | 1. Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266003, China;Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China 2. Institute of Materials Science and Engineering, Ocean University of China, Qingdao 266003, China 3. Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China |
| Abstract: | Structures of the small Fe-Al clusters with different atom proportion are calculated using the B3LYP method in density functional theory (DFT). Calculated results show that the Al atoms lose electrons easily while the Fe atoms capture electrons easily. The most stable geometry is the bonding between Fe and Fe atoms and between Fe and Al atoms with the largest possibility, and the cluster stability law with the same atom proportion accords with the change of the highest occupied molecular orbital (HOMO) energy and the entropy of cluster system. Moreover, the electronic structure study of the ground-state Fe3Al and Fe2CrAl clusters shows that the substitution of Cr atom for the Fe atom located at the next neighboring site of Al atom reduces localized electrons not only between Al atom and the next neighboring Cr atom, but also between Al atom and the nearest neighboring Fe atom. Although the substitution increases the plasticity and the magnetism of intermetallic compound, the stability of the system slightly decreases. Our theoretical results agree well with the experimental results. |
| Keywords: | density functional theory and B3LYP method FeAl intermetallic compound cluster magnetism |
| 本文献已被 CNKI 万方数据 等数据库收录！ | |
| 点击此处可从《自然科学进展(英文版)》浏览原始摘要信息 | |
| 点击此处可从《自然科学进展(英文版)》下载免费的PDF全文 | |