Electronic structure of bimetallic FemAln (m+n=6) clusters

摘要：

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.

关键词： Electronic structure binding energy FeAl cluster doped

作者: Shougang Chen Weiwei Sun Shuaiqin Yu Xunjun Yin Yansheng Yin

作者单位: Institute of Materials Science and Technology, Ocean University of China, Qingdao266100,China Institute of Ocean Materials and Engineering, Shanghai Maritime University, Shanghai 200135, China Institute of Materials Science and Technology, Ocean University of China, Qingdao266100,China Instit

会议类型: 国际会议

会议名称: 第二届多功能材料与结构国际会议

会议地点: 青岛

会议语种:英文

页码: 1333-1336

在线出版日期: 2009-10-09（万方平台首次上网日期，不代表论文的发表时间）