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

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.

arXiv comment13 pages and 4 figures

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Cited by in corpus (3)

• First principles study of bimetallic Ni${}_{13-n}$Ag${}_n$ nano-clusters ($n=$ 0$-$13) : Structural, mixing, electronic and magnetic properties
• Study of morphology effects on magnetic interactions and band gap variations for 3$d$ late transition metal bi-doped ZnO nano structures by hybrid DFT calculations
• Enhanced magnetism of Cu${}_n$ clusters capped with N and endohedrally doped with Cr