Journal ArticleDOI
Structural, electronic and magnetic properties of transition metal binary alloy clusters with isoelectronic components: case study with MnmTcn, TimZrn and MnmRen.
TLDR
Focusing on the magnetic properties of the studied clusters, it is found that the single Tc atom substituted alloy cluster exhibits markedly improved magnetic properties compared to that of pure Mn clusters.Abstract:
With the goal of achieving an understanding of the properties of bimetallic alloy clusters having atoms of two isoelectronic elements, we have studied the structural, electronic and magnetic properties of MnmTcn, MnmRen and TimZrn clusters with m?+?n?=?13 (n?=?0, 1, 4, 6, 9, 12, 13), using first-principles density functional calculations. MnmTcn and MnmRen represent clusters of isoelectronic series with a half-filled d shell, while TimZrn represents an isoelectronic cluster series of early transition metals. Mn-rich alloy clusters are found to prefer compact structures and isoelectronic Tc-rich or Re-rich alloy clusters are found to adopt open structures. In contrast, TimZrn clusters are all found to stabilize in compact structures, irrespective of being Ti-rich or Zr-rich. This change in behavior between two isoelectronic series is found to be driven by differences in hybridization effects, due to differences in the evolution of the relative energy positions of the d level with respect to the s and p levels upon moving from 3d to 4d or 5d elements. This effect further competes with the magnetization effect to decide the morphology of the alloy clusters. Focusing on the magnetic properties of the studied clusters, we find that the single Tc atom substituted alloy cluster exhibits markedly improved magnetic properties compared to that of pure Mn clusters.read more
Citations
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Superatoms in materials science
Evan A. Doud,Anastasia Voevodin,Taylor J. Hochuli,Anouck M. Champsaur,Colin Nuckolls,Xavier Roy +5 more
TL;DR: The synthesis and assembly of superatoms into superatomic crystals and the resulting collective material properties are discussed in this article. But, the authors focus on metal chalcogenide and carbon-based clusters (for example, fullerenes).
Journal ArticleDOI
First principles study of bimetallic Ni13−nAgn nano-clusters (n = 0–13): Structural, mixing, electronic, and magnetic properties
TL;DR: The study reveals a tendency towards the formation of a core-shell like structure, following the rule of putting Ni in a high coordination site and Ag in a low coordination site, and predicts negative mixing energies for the entire composition range, indicating mixing to be favored for the bimetallic small sized Ni-Ag clusters, irrespective of the compositions.
Journal ArticleDOI
Ultra-small Cd@NiAg and Cr@NiAg nano-clusters with enhanced mixing
TL;DR: In this paper, the structural, mixing vs segregation, and electronic properties of Cd-and Cr-doped ultrasmall NiAg nanoclusters have been analyzed using first principles density functional theory based electronic structure calculations.
Giant Magnetic Moments of Nitrogen Doped Mn Clusters and Their Relevance to Ferromagnetism in Mn Doped GaN
P. Jena,B. K. Rao,S. N. Khanna +2 more
TL;DR: In this article, the stability and magnetic properties of small Mn clusters can be fundamentally altered by the presence of nitrogen, and it is suggested that the giant magnetic moments of MnxN clusters may play a key role in the ferromagnetism of Mn-doped GaN which exhibit a wide range of Curie temperatures.
References
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