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arXiv · 1404.4703

Mn$_m$Tc$_n$ nanoalloy clusters obey Vegard's law : A first principles prediction

Soumendu Datta·Tanusri Saha-Dasgupta
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Abstract

With a view to gain an understanding about the alloying tendency of bimetallic nano alloy clusters of isoelectronics constituents, we studied the structural and mixing behaviors of Mn$_m$Tc$_n$ alloy clusters with $m+n =$13 for all possible compositions, using first principles electronic structure calculations. Our study reports a favorable mixing tendency for the alloy clusters. The average bond lengths of the minimum energy structures show an overall linear variation with concentrations, indicating a Vegard's law like variation for the nano alloy clusters, though the optimized structures undergo a structural transition from a closed and compact structure for the Mn-rich alloy clusters to an open layered like structure for the Tc-rich alloy clusters. We figure out a continuous and smooth interplay between hybridization and magnetization properties of the alloy clusters, which plays a vital role for the Vegard's law like variation in their average bond lengths.

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Soumendu Datta, Tanusri Saha-Dasgupta. 2014-04-18. Mn$_m$Tc$_n$ nanoalloy clusters obey Vegard's law : A first principles prediction. https://doi.org/10.1088/0953-8984%2F26%2F18%2F185004

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