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

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.

Structures, electronic properties and adsorption mechanisms of the O2Fe3N clusters

2019 ◽  
Vol 33 (19) ◽  
pp. 1950214 ◽  
Author(s):  
Zhen Zhao ◽  
Zhi Li
Keyword(s):  
Charge Transfer ◽  
Ground State ◽  
Magnetic Moments ◽  
Vertical Direction ◽  
Endothermic Reaction ◽  
Bridge Site ◽  
Adsorption Mechanisms ◽  
Kinetic Activity ◽  
Average Spin ◽  
State Formula

The structures, adsorption mechanisms and electronic attributes of the O2Fe3N clusters are calculated at Perdew, Burke and Ernzerhof (PBE) functional. The results show that two O atoms prefer to be located at the Fe–Fe bridge site of Fe–N molecule which form the ground-state O2Fe3N cluster, respectively. It means that O2 molecule is dissociated by Fe3N molecule. Compared to the isomer (3)–(6), it indicates that an O2 molecule is preferentially adsorbed on the top site of Fe atom which is close to N atom of the Fe3N molecule in the vertical direction. The adsorptions of Fe3N with O2 are the exothermic before endothermic reaction. All the O2Fe3N clusters possess higher kinetic activity. The average spin magnetic moments of the O2Fe3N clusters are as follows: isomer (6) [Formula: see text] isomer (1) [Formula: see text] isomer (3) [Formula: see text] isomer (5) [Formula: see text] ground-state [Formula: see text] isomer (2) [Formula: see text] isomer (4). Compared to the external charge transfer of the O2Fe3N clusters, the transfer of electrons between 4s and 3d, 4p orbitals in the same atom is significantly higher.

MAGNETISM OF SMALL TRANSITION-METAL CLUSTERS AND EFFECTS OF ISOMERIZATION

1996 ◽  
Vol 03 (01) ◽  
pp. 463-466 ◽  
Author(s):  
PETER BORRMANN ◽  
BERND DIEKMANN ◽  
EBERHARD R. HILF ◽  
DAVID TOMÁNEK
Keyword(s):  
Magnetic Properties ◽  
Transition Metal ◽  
Ground State ◽  
Density Functional ◽  
Input Data ◽  
Metal Clusters ◽  
Magnetic Behavior ◽  
Computational Effort ◽  
Transition Metal Clusters ◽  
Ground State Energies

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.

Theoretical investigation of transition metals (subgroup = 8, 9, 10 and 11) substituted (MgO)9 nanotube clusters

2019 ◽  
Vol 33 (36) ◽  
pp. 1950459 ◽  
Author(s):  
Zhen Zhao ◽  
Zhi Li
Keyword(s):  
Magnetic Properties ◽  
Transition Metals ◽  
Theoretical Investigation ◽  
Ground State ◽  
First Principles ◽  
Hexagonal Ring ◽  
Electronic And Magnetic Properties ◽  
Kinetic Activity ◽  
State Formula ◽  
Homo And Lumo

The structures, electronic and magnetic properties of the transition metals (TMs) (subgroup = 8, 9, 10 and 11) substituted [Formula: see text] nanotube clusters have been investigated using first-principles at the PBE functional. The results show that as for the [Formula: see text] clusters, [Formula: see text] atoms and Re atoms prefer to substitute the Mg atoms which occupy the edge position of the [Formula: see text] nanotube clusters, while [Formula: see text] and [Formula: see text] atoms prefer to substitute the Mg atoms which occupy the middle hexagonal ring [Formula: see text] nanotube clusters expect for Re atoms. The [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text]O9 clusters are more stable than other TMs-substituted [Formula: see text] nanotube clusters. TM substituting significantly improves the kinetic activity of the [Formula: see text] nanotube clusters. The HOMO and LUMO states display evident hybridization between the TMs [Formula: see text] and O [Formula: see text] band states. A few [Formula: see text] orbital electrons of the TM atoms transfers to O atoms. As for the spins of the [Formula: see text] TM atoms for the ground state [Formula: see text] and [Formula: see text] (subgroup = 8, 9, 10 and 11) clusters, [Formula: see text].

Complexes of Transition Metal(II) Thiocyanates with 1,2,4-Triazole

1977 ◽  
Vol 32 (5) ◽  
pp. 533-536 ◽  
Author(s):  
J. G. Haasnoot ◽  
W. L. Groeneveld
Keyword(s):  
Transition Metal ◽  
Infrared Spectrum ◽  
General Formula ◽  
Infrared Spectra ◽  
The Other ◽  
Trinuclear Complex ◽  
Cu Complex ◽  
Cu And Zn

The preparation of complexes containing 1,2,4-triazole (trz) is described. The general formula is M(trz)2(CNS)2 with M = Mn, Fe, Co, Ni, Cu and Zn. For M = Ni two isomeric compounds have been isolated. The infrared spectra of the Ni compounds are assigned on the basis of the assignment for the free 1,2,4-triazole. One of the Ni compounds is a trinuclear complex according to its infrared spectrum. The other complexes are isomorphous, with exception perhaps of the Cu complex. For these compounds a polynuclear structure is proposed.

The first-row transition-metal series of tris(ethylenediamine) diacetate complexes [M(en)3](OAc)2 (M is Mn, Fe, Co, Ni, Cu, and Zn)

2017 ◽  
Vol 73 (6) ◽  
pp. 442-446 ◽  
Author(s):  
Duyen N. K. Pham ◽  
Mrittika Roy ◽  
James A. Golen ◽  
David R. Manke
Keyword(s):  
Transition Metal ◽  
Hydrogen Bonds ◽  
Three Dimensional ◽  
The Other ◽  
Asymmetric Unit ◽  
Teller Distortion ◽  
Dimensional Network ◽  
Jahn Teller ◽  
Jahn Teller Distortion ◽  
Cu And Zn

The crystal structures of the first-row transition-metal series of tris(ethylenediamine-κ2 N,N′)metal(II) diacetate, [M(C2H8N2)3](CH3CO2)2, with M = Mn, Fe, Co, Ni, Cu, and Zn, are reported. The complexes are all isostructural, crystallizing in a centrosymmetric triclinic cell and possessing an asymmetric unit composed of one [M(en)3]2+ cation and two symmetrically independent acetate anions. In the unit cell, the two complex cations are inversion-generated enantiomers, possessing the energetically favoured Δ(λλλ) and Λ(δδδ) configurations. The complex cations and acetate anions combine through a series of N—H...O hydrogen bonds to generate a three-dimensional network in the crystals. The other notable feature of the series is a significant Jahn–Teller distortion for the d 9 Cu2+ complex.

MAGNETIC PROPERTIES OF TRANSITION-METAL TETRAMETAPHOSPHATES

1988 ◽  
Vol 49 (C8) ◽  
pp. C8-1469-C8-1470
Author(s):  
W. Gunsser ◽  
D. Fruehauf ◽  
K. Rohwer ◽  
Wiedenmann
Keyword(s):  
Magnetic Properties ◽  
Transition Metal
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