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

TL;DR

This study uses first principles calculations to show that Mn$_m$Tc$_n$ nanoalloy clusters follow Vegard's law in their bond lengths, revealing structural transitions and hybridization-magnetization interplay.

Contribution

It provides the first theoretical prediction of Vegard's law behavior in Mn-Tc nanoalloy clusters, linking structural and electronic properties.

Findings

Bond lengths vary linearly with composition.

Structural transition from closed to open structures.

Hybridization and magnetization influence bond length variation.

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.