Magneto-Structural Correlations in Linear and Bent Oxo-Bridged Transition-Metal Dimers:  Comparisons, Interpretations, and Predictions of Ground-State Magnetic Properties

We investigate the magnetic properties of small transition-metal clusters using a simple statistical model, which requires some input data from ab-initio spin-density-functional calculations. In our study, we consider a thermodynamically equilibrated ensemble of clusters with different structures, spin multiplicities, and ground-state energies. We calculate the physical properties of this system by weighting the individual configurations according to the Boltzmann statistics. We find that presence of isomers with very similar ground-state energies, yet very different magnetic properties, gives rise to a rich magnetic behavior of the system which differs significantly from what would be expected for single configurations. We apply the present model to determine the magnetic susceptibility of a cluster ensemble of Langevin paramagnets. Our results show that some of the anomalies in the magnetic behavior of transition-metal clusters might be understood in the framework of our model which is, of course, limited by the extremely high computational effort needed to obtain the input data.

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Structural and magnetic properties of copper(II) dimers bridged by oxalate, azide, and cyanide ions; X-ray structures of [Cu2{EtN(CH2CH2NEt2)2}2(C2O4)][BPh4]2 and [Cu2{MeN(CH2CH2NMe2)2}2(N3)2][BPh4]2. The role of the transition-metal ion ground state in magnetic exchange interactions

Journal of the Chemical Society Chemical Communications ◽

10.1039/c39760000777 ◽

1976 ◽

pp. 777 ◽

Cited By ~ 9

Author(s):

Timothy R. Felthouse ◽

Edward J. Laskowski ◽

David S. Bieksza ◽

David N. Hendrickson

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Ground State ◽

Metal Ion ◽

Exchange Interactions ◽

Magnetic Exchange ◽

Transition Metal Ion ◽

X Ray ◽

Structural And Magnetic Properties

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Structures, electronic and magnetic properties of transition metals-doped Mg9O9 tubular clusters

International Journal of Modern Physics B ◽

10.1142/s0217979220502112 ◽

2020 ◽

Vol 34 (21) ◽

pp. 2050211

Author(s):

Zhi Li ◽

Tao-Tao Shao ◽

Zhen Zhao

Keyword(s):

Magnetic Properties ◽

Transition Metal ◽

Ground State ◽

The Other ◽

Bridge Site ◽

Kinetic Activity ◽

Edge Site ◽

Structurally Stable ◽

Maximum Spin ◽

Cu And Zn

The structures, electronic and magnetic attributes of the transition metal (TM) doping Mg9O9 tubular clusters have been investigated using the PBE functional. The results display that the ScMg9O9 and NiMg9O9 clusters are more structurally stable than the other TMMg9O9 clusters. An Sc atom replaces the Mg atom at the edge site of the Mg9O9 clusters, which leads to the Mg atom transferring to the top of an adjacent O atom. Ni atom prefers to occupy the bridge site of the Mg–O bond at a side of the Mg9O9 clusters. VMg9O9 and FeMg9O9 display more kinetic activity than the other TMMg9O9 clusters. The TM atoms lost certain electrons except for Co, Cu and Zn. The maximum spin value of the TM atoms for the ground-state TMMg9O9 clusters occurs at Mn.

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