First principles study of bimetallic Ni$_{13-n}$Ag$_n$ nano-clusters ($n =$ 0$-$13) : Structural, mixing, electronic and magnetic properties

Soumendu Datta; A. K. Raychaudhuri; Tanusri Saha-Dasgupta

doi:10.1063/1.4981801

paper

First principles study of bimetallic Ni $_{13 - n}$ Ag $_{n}$ nano-clusters ( $n =$ 0 $-$ 13) : Structural, mixing, electronic and magnetic properties

arXiv:1705.01470 · doi:10.1063/1.4981801

Abstract

Using spin polarized density functional theory (DFT) based calculations, combined with ab-initio molecular dynamics simulation, we carry out a systematic investigation of the bimetallic Ni $_{13 - n}$ Ag $_{n}$ nano clusters, for all compositions. This includes prediction of the geometry, mixing behavior, and electronic properties. Our study reveals a tendency towards formation of a core-shell like structures, following the rule of putting Ni in high coordination site and Ag in low coordination site. Our calculations predict 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. The magic composition with the highest stability is found for the NiAg $_{12}$ alloy cluster. We investigate the microscopic origin of core-shell like structure with negative mixing energy, in which the Ni-Ag inter-facial interaction is found to play role. We also study the magnetic properties of the Ni-Ag alloy clusters. The Ni dominated magnetism, consists of parallel alignment of Ni moments while the tiny moments on Ag align in anti-parallel to Ni moments. The hybridization with Ag environment causes reduction of Ni moment.

First principles study of bimetallic Ni13−n​Agn​ nano-clusters (n= 0−13) : Structural, mixing, electronic and magnetic properties

Abstract

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First principles study of bimetallic Ni $_{13 - n}$ Ag $_{n}$ nano-clusters ( $n =$ 0 $-$ 13) : Structural, mixing, electronic and magnetic properties