Electronic Structure of Bimetallic FemAln (m+n=6) Clusters

Abstract:

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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 et al., "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:

$35.00

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