Iron doped gold cluster nanomagnets: <i>ab initio</i> determination of barriers for demagnetization

Ehlert, Christopher; Hamilton, Ian

doi:10.1039/c8na00359a

Cited by 6 publications

(5 citation statements)

References 36 publications

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“…We also explore the electronic structure of the clusters and its contribution to the binding energy. Our results provide a better understanding of the factors that influence the binding energy in iron-doped gold clusters and their potential applications in catalysis and sensing [26].…”

Section: The Binding Energy Of Iron-doped Gold Clustersmentioning

confidence: 83%

“…[17][18], In addition, the geometries of small-sized Au clusters that exhibit planar structures within 13 atoms have been well located, while even more exotic structures, such as the Au 20 pyramid and icosahedral Au 32 cages, may have appeared at medium size. [19] Theoretical studies on nonmagnetic atom doping in magnetic clusters [20] and magnetic atom doping in nonmagnetic clusters [18] (atomicity < 12) reveal that the atom-cluster interaction mediated stability in the ground states and local electronic structures leads to an elevated magnetic moment. [6] The influence of doping on the stability patterns of Au clusters, which are based on varying numbers of electrons that can be delocalized depending on the electronic configurations of the dopant atoms, has been the subject of several theoretical and experimental research.…”

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confidence: 99%

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Electronic Structure, Reactivity, and Magnetic Properties of Paramagnetic Tetrahedral Dinuclear Cobaltous Complexes

Ali K. Almansori,

Falah S. Abd-Suhail

2023

J. K. Chem. Sci.

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The tetrahedral paramagnetic di-cobaltous complex is an important class of coordination compounds that have many applications in various fields such as catalysis, single molecular magnet (SMM), and spintronics[1], using BP86 functional[24] with def2-TZVP[25], basis set, while the broken symmetry theoretical method was conducted by B3LYP functional, the reactivity of the synthesized paramagnetic di cobaltous [Co2LI2OH] + complex[2] can be enhanced by the lowering HOMO-LUMO gap effect of oxo bridging ligand instead hydroxo ligand, also from the different theoretical approaches for calculating the exchange coupling constant to tetrahedral paramagnetic di-cobaltous complex, we found that the best approach was achieved by Noodlman treatment[3], also for such chemical environments the best calculated spin population was generated by Mulliken spin analysis.

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Section: The Binding Energy Of Iron-doped Gold Clustersmentioning

confidence: 83%

mentioning

confidence: 99%

Electronic Structure, Reactivity, and Magnetic Properties of Paramagnetic Tetrahedral Dinuclear Cobaltous Complexes

Ali K. Almansori,

Falah S. Abd-Suhail

2023

J. K. Chem. Sci.

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“…Concurrently, the chemical anisotropy, in terms of distance and composition, also manifests magnetic ordering. Further, the theoretical observations on the nonmagnetic atom doping in magnetic clusters and magnetic atom doping in nonmagnetic clusters − (atomicity <12) show an enhanced magnetic moment due to the atom–cluster interaction mediated stability in the ground states and local electronic structures. At the same time, the triangular Fe- and Mn-germenides show topological chiral magnetism .…”

Section: Introductionmentioning

confidence: 99%

Single Mn Atom Doping in Chiral Sensitive Assembled Gold Clusters to Molecular Magnet

et al. 2021

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Chiral stirred optical and magnetic properties, through the doping of assembled ultrasmall metal clusters (AMCs), are promising discernment to rivet the molecule-like quantum devices. Here, the single manganese (Mn) atom doping and assembly of the gold cluster (Au 8 ), leading to the chirality driven magnetism, has been achieved through a ligandmediated growth. The X-ray absorption near edge structure and electron paramagnetic resonance studies corroborate the tetrahedral coordinated local structure of Mn dopant in the Au host. The optical and vibrational circular dichroic analysis affirms the modulation of chirality (negative to positive) in the presence of the Mn. A distinct ferromagnetic hysteresis loop at 300 K shows Mn ridden chiral sensitive ferromagnetism in contrary to the ligand influenced superparamagnetic undoped AMCs. The spin-polarized density functional theory level of calculations reveal the partial overlapping of spin-up and -down density of states in the doped AMCs, attributing to the ferromagnetic nature as like a molecular magnet suitable for the opto-spintronics application.

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“…The experimental results combined with the density functional theory (DFT) calculations confirm that the magnetic moment of the atomic cluster M@Au 6 is tunable by properly selecting the 3d impurity atom. Ehlert's research group discovered that the doping site of the Fe impurity on the Au 19 Fe and Au 18 Fe clusters strongly influence the electronic structure and the magnetic moment [28]. Later, Du and coworkers studied the structural evolution of transition metal-doped gold atom cluster M@Au 12 (M = 3d-5d) by DFT method [29].…”

Section: Introductionmentioning

confidence: 99%

DFT investigation of pyramidal Au\(_{9}\)M\(^{2+}\) and Au\(_{19}\)M (M = Sc-Ni): Similarities and Differences of Structural Evolution, Electronic and Magnetic Properties

et al. 2023

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Au102+ and Au20 pyramids, whose stability and inertness are comparable to those of carbon fullerene C60, are considered as important landmarks in the long-history investigation of gold nanoclusters. Numerous experimental and theoretical studies on doping Au102+ and Au20 with transition metal atoms have been carried out for specific properties that can be used as advanced materials in nanotechnology applications. In this work, we discussed the similarities and differences between the structural, stability, and electronic properties of Au9M2+ and Au19M (M = Sc-Ni) clusters using density functional theory calculations. It is found that except for the preferred dopant site, the structural evolution of Au9M2+ cluster resembles that of Au19M in general. Although the V dopant seems to be the important ingredient for the structural transformation in both species, it is remarkable that the transformation appears stronger in Au19V compared with Au9V2+. The calculated average binding energies are utilized to identify their relative stable patterns. Depending on the 3d transition metal atom dopant, the spin magnetic moments of Au9M2+ and Au19M clusters vary from 0 to 5 μB, reaching the highest value with the Cr-doped species. We show that both Au9Cr2+ and Au19Cr have similarities in the electronic structures and are potential magnetic superatoms.

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Iron doped gold cluster nanomagnets: ab initio determination of barriers for demagnetization

Abstract: Magnetic properties of small- and nano-sized iron doped gold clusters are calculated at the level of second order multireference perturbation theory.

Cited by 6 publications

References 36 publications

Electronic Structure, Reactivity, and Magnetic Properties of Paramagnetic Tetrahedral Dinuclear Cobaltous Complexes

Electronic Structure, Reactivity, and Magnetic Properties of Paramagnetic Tetrahedral Dinuclear Cobaltous Complexes

Single Mn Atom Doping in Chiral Sensitive Assembled Gold Clusters to Molecular Magnet

DFT investigation of pyramidal Au\(_{9}\)M\(^{2+}\) and Au\(_{19}\)M (M = Sc-Ni): Similarities and Differences of Structural Evolution, Electronic and Magnetic Properties

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