Magnetism in Simple Metal and 4d Transition Metal Clusters

Sen, Prasenjit

doi:10.1007/s10876-016-0986-y

Cited by 5 publications

(2 citation statements)

References 71 publications

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“…Recently, a density functional theory (DFT) study reported a magnetic feature for the Na 55 and K 55 nanoclusters, which was suggested as a preponderant property in the enhancement of the thermal stability of icosahedral Na 55 + nanoclusters . On the other side, for Cs 55 , the geometric packing plays a dominant role in the stability of the icosahedron structure, which is explained by atomic characteristics, such as smaller size of the Cs atoms, relativistic effects, and sd hybridization. − …”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems

et al. 2016

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An atom-level ab initio understanding of the structural, energetic, and electronic properties of nanoclusters with diameter size from 1 to 2 nm figures as a prerequisite to foster their potential technological applications. However, because of several challenges such as the identification of ground-state structures by experimental and theoretical techniques, our understanding is still far from satisfactory, and further studies are required. We report a systematic ab initio investigation of the 55-atom metal nanoclusters, (M 55 ), including alkaline, transitional, and post-transitional metals, that is, a total of 42 systems. Our calculations are based on all-electron density functional theory within the Perdew−Burke−Ernzerhof (PBE) functional combined with van der Waals (vdW) correction, spin−orbit coupling (SOC) for the valence states. Furthermore, we also investigated the role of the localization of the d states by using the PBE+U functional. We found a strong preference for the putative PBE global-minimum configurations for the compact Mackay icosahedron structure, namely, 16 systems (Na, Mg, K, Sc, Ti, Co, Ni, Cu, Rb, Y, Ag, Cs, Lu, Hf, Re, Hg), while several systems adopt alternative compact structures such as 6 polytetrahedron (Ca, Mn, Fe, Sr, Ba, Tl) and 10 structures derived from crystalline face-centered cubic and hexagonal close-packed (HCP) fragments (Cr, Nb, Mo, Tc, Ru, Rh, Pd, Ta, W, Os). However, the 10 remaining systems adopt less compact structures based on the distorted reduced-core structure (V, Zn, Zr, Cd, In, Pt, Au), tetrahedral-like (Al, Ga), and one HCP wheel-type (Ir) structure. The binding energy shows a quasi-parabolic behavior as a function of the atomic number, and hence the occupation of the bonding and antibonding states defines the main trends (binding energy, equilibrium bond lengths, etc.). On average, the binding energy of the M 55 systems represents 79% of the cohesive energy of the respective bulk systems. The addition of the vdW correction changes the putative global-minimum configurations (pGMCs) for selected cases, in particular, for post-transitional metal systems. As expected, the PBE+U functional increases the total magnetic moment, which can be explained by the increased localization of the d states, which also contributed to increase the number of atoms in the core region (increase coordination) of the pGMCs. In contrast with the effects induced by the vdW correction and localization of the d states, the addition of the SOC coupling cannot change the lowest energy configurations, but it affects the electronic properties, as expected from previous calculations for 13-atom clusters.

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Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems

et al. 2016

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“…Hund rule's relevance has long exceeded the boundaries of atomic physics where it was first formulated, over the years being investigated in many other systems such as quantum dots [6][7][8][9][10][11][12][13][14][15][16][17], artificial molecules created by quantum dots [18][19][20][21], metal clusters [23][24][25][26], bipartite lattices [27,28], ultrathin films [29] new carbon systems [30,31] or even in optical lattices [32,33].…”

Section: Introductionmentioning

confidence: 99%

Hund and anti-Hund rules in circular molecules

et al. 2017

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We study the validity of Hund's first rule for the spin multiplicity in circular molecules -made of real or artificial atoms such as quantum dots -by considering a perturbative approach in the Coulomb interaction in the extended Hubbard model with both on-site and long-range interactions. In this approximation, we show that an anti-Hund rule always defines the ground state in a molecule with 4N atoms at half-filling. In all other cases (i.e. number of atoms not multiple of four, or a 4N molecule away from half-filling) both the singlet and the triplet outcomes are possible, as determined primarily by the total number of electrons in the system. In some instances, the Hund rule is always obeyed and the triplet ground state is realized mathematically for any values of the on-site and long range interactions, while for other filling situations the singlet is also possible but only if the long-range interactions exceed a certain threshold, relatively to the on-site interaction.

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Structures, Magnetic and Thermodynamic Properties of a 3d–4f Mixed Metal Cluster [ErZn6(μ3-O)3(μ3-C2H4NO2)6(H2O)9]6+

Guo

Gao

et al. 2018

J Clust Sci

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Magnetism in Simple Metal and 4d Transition Metal Clusters

Cited by 5 publications

References 71 publications

Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems

Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin–Orbit Coupling, and PBE+U of 42 Metal Systems

Hund and anti-Hund rules in circular molecules

Structures, Magnetic and Thermodynamic Properties of a 3d–4f Mixed Metal Cluster [ErZn6(μ3-O)3(μ3-C2H4NO2)6(H2O)9]6+

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