Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure

Single Cr, Mn, Fe, Co and Ni doped Al clusters having up to 12 Al atoms are studied using density functional methods. The global minima of structure for all the clusters are identified, and their relative stability and electronic and magnetic properties are studied. FeAl sub(4) and COAl sub(3) are f...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2014-01, Vol.26 (1), p.1-8
Main Authors: Chauhan, Vikas, Singh, Akansha, Majumder, Chiranjib, Sen, Prasenjit
Format: Article
Language:English
Subjects:
Aluminum
Clusters
Condensed matter
Density
Electronics
Magnetic properties
Stability
Transition metals
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Summary:Single Cr, Mn, Fe, Co and Ni doped Al clusters having up to 12 Al atoms are studied using density functional methods. The global minima of structure for all the clusters are identified, and their relative stability and electronic and magnetic properties are studied. FeAl sub(4) and COAl sub(3) are found to have enhanced stability and aromatic behavior. In contrast to binary transition metal alkali and transition metal alkaline earth clusters, spherical shell models cannot describe the electronic structure of transition metal aluminum clusters.
ISSN:0953-8984
1361-648X
DOI:10.1088/09538984/26/1/015006