Datta S, Saha-Dasgupta T
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.
J Phys Condens Matter. 2014 May 7;26(18):185004. doi: 10.1088/0953-8984/26/18/185004. Epub 2014 Apr 14.
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.
为了了解等电子成分的双金属纳米合金团簇的合金化趋势，我们使用第一性原理电子结构计算方法，研究了所有可能组成的(m + n = 13)的(MnmTcn)合金团簇的结构和混合行为。我们的研究报告了合金团簇具有良好的混合趋势。最低能量结构的平均键长随浓度呈现出整体线性变化，这表明纳米合金团簇具有类维加德定律的变化，尽管优化后的结构经历了从富锰合金团簇的封闭紧凑结构到富锝合金团簇的开放层状结构的结构转变。我们得出了合金团簇的杂化和磁化性质之间连续且平滑的相互作用，这在其平均键长的类维加德定律变化中起着至关重要的作用。
