title: Vegard's law-like behavior for Mn(m)Tc(n) alloy clusters: a first-principles prediction.
abstract: With a view to gaining an understanding of the alloying tendency of bimetallic nanoalloy clusters of isoelectronic constituents, we studied the structural and mixing behavior of MnmTcn 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 concentration, indicating a Vegard's law-like variation for the nanoalloy 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 work out a continuous and smooth interplay between hybridization and magnetization properties of the alloy clusters, which plays a vital role in the Vegard's law-like variation in their average bond lengths.
authors.affiliation: Department of Condensed Matter Physics and Material Sciences, S N Bose National Centre for Basic Sciences, JD Block, Sector-III, Salt Lake City, Kolkata 700 098, India.
authors.forename: S
authors.initials: S
authors.lastname: Datta
authors.forename: T
authors.initials: T
authors.lastname: Saha-Dasgupta
mesh_terms: D000497:Alloys / Q000737:chemistry*; D004583:Electrons; D008345:Manganese / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013667:Technetium / Q000737:chemistry*
chemical_list: D000497:Alloys; D008345:Manganese; D013667:Technetium