First-principles study of TMNan (TM= Cr, Mn, Fe, Co, Ni; n = 4-7) clusters

TL;DR

This study uses density functional theory to analyze the geometry, electronic structure, and magnetic properties of transition metal nanoclusters with 4 to 7 atoms, revealing odd-even oscillations in magnetic moments and bonding characteristics.

Contribution

It provides a detailed first-principles analysis of TMNan clusters, highlighting magnetic oscillations and bonding differences compared to similar clusters and doped noble metal clusters.

Findings

Magnetic moments exhibit odd-even oscillations with cluster size.

Except for NiNan, clusters retain atomic magnetic moments.

Bonding and magnetic properties differ from TM-doped Au and Ag clusters.

Abstract

Geometry, electronic structure, and magnetic properties of TMNan (TM=Cr-Ni; n = 4-7) clusters are studied within a gradient corrected density functional theory (DFT) framework. Two complementary approaches, the first adapted to all-electron calculations on free clusters, and the second been on plane wave projector augmented wave (PAW) method within a supercell approach are used. Except for NiNan, the clusters in this series are found to retain the atomic moments of the TM atoms, and the magnetic moment presented an odd-even oscillation with respect to the number of Na atoms. The origin of these odd-even oscillations is explained from the nature of chemical bonding in these clusters. Differences and similarities between the chemical bonding and the magnetic properties of these clusters and the TMNan (TM = Sc, V and Ti; n = 4-6) clusters on one hand, and TM-doped Au and Ag clusters on the other hand, are discussed.