Paper Title:
Electronic Structure of Bimetallic FemAln (m+n=6) Clusters
  Abstract

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.

  Info
Periodical
Advanced Materials Research (Volumes 79-82)
Edited by
Yansheng Yin and Xin Wang
Pages
1333-1336
DOI
10.4028/www.scientific.net/AMR.79-82.1333
Citation
S. G. Chen, W. W. Sun, S. Q. Yu, X. J. Yin, Y. S. Yin, "Electronic Structure of Bimetallic FemAln (m+n=6) Clusters", Advanced Materials Research, Vols. 79-82, pp. 1333-1336, 2009
Online since
August 2009
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Price
$32.00
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