Magnetic properties of stable structures of small binary clusters

Sosa-Hernández, Elisa Marina; Alvarado-Leyva, P. G.

doi:10.1016/j.physe.2009.07.013

Cited by 13 publications

(7 citation statements)

References 23 publications

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“… a Ref []. b Ref []. c Ref []. d Ref []. e Ref []. f Ref []. g Ref []. h Ref []. i Ref []. j Ref []. k Ref []. l Ref []. m Ref []. n Ref []. o Ref []. p Ref []. …”

Section: Computational Methodologyunclassified

Structure, Stability, and Electronic and Magnetic Properties of VGe_n (n = 1–19) Clusters

et al. 2017

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We systematically study the equilibrium geometries and electronic and magnetic properties of Ge and VGe (n = 1-19) clusters using the density functional theory approach within the generalized gradient approximation. Endohedral structures in which the vanadium atom is encapsulated inside a Ge cage are predicted to be favored for n ≥ 10. The dopant V atom in the Ge clusters has not an immediate effect on the stability of small germanium clusters (n < 6), but it largely contributes to strengthen the stability for n ≥ 7. Our study enhances the large stability of the VGe cluster, which presents an O symmetry cagelike geometry and a peculiar electronic structure in which the valence electrons of V and Ge atoms are delocalized and exhibit a shell structure associated with the quasi-spherical geometry. Consequently, this cluster is proposed to be a good candidate to be used as the building blocks for developing new materials. The cluster size dependence of the stability, the vertical ionization potentials, and electron affinities of Ge and VGe are presented. Magnetic properties and the partial density of states of the most stable VGe clusters are also discussed.

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“… a Ref []. b Ref []. c Ref []. d Ref []. e Ref []. f Ref []. g Ref []. h Ref []. i Ref []. j Ref []. k Ref []. l Ref []. m Ref []. n Ref []. o Ref []. p Ref []. …”

Section: Computational Methodologyunclassified

Structure, Stability, and Electronic and Magnetic Properties of VGe_n (n = 1–19) Clusters

et al. 2017

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“…The structural evolution was found to be much related to the electron transfer pattern and the minimization of the magnetic moments for most of these clusters. Several computational studies, mainly at DFT level, have investigated the geometries, stabilities, and electronic properties of NiGen (n = 1-20) [11][12][13][14][15][16], WGe n (n = 1−17) [17], ZnGe n (n = 1−13) [18], CrGen (n < 30) [19][20][21], CoGen (n = 1-13) [16,22], FeGen (n ≤ 16) [23,24], Mo2doped Gen (n = 9-15) [25], MnGen (n = 2-16) [26], TiGen, ZrGen, HfGen, (n ≤ 21) [27,28], RuGen (n ≤ 12) [29], VGe n (n < 20) [30], NbGen, TaGen (n < 20) [31], PdGen, PtGen (n ≤ 20) [32,33], and noble metal-doped Gen clusters [34][35][36][37][38]. A more extensive review can be found in Ref [3,31].…”

Section: Introductionmentioning

confidence: 99%

Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

2021

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First principles calculations are performed to investigate the structural and electronic properties of small IrGen (n = 1-20) clusters. Cage-like configurations where the iridium atom is encapsulated inside a germanium cage are predicted to be favored for n ≥ 12. Doping Ir atom enhances the stability of the corresponding germanium frame. Our results highlight the great stability of IrGe13 which presents a high-symmetry cage like geometry and a peculiar electronic structure in which the valence electrons of Ir and Ge atoms are delocalized and exhibit a shell structure. Absorption spectra, vertical ionization potentials and electron affinities are also calculated and discussed.

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“…No quenching of the magnetic moment of the doping transition metal atom has been found for Co, Fe and Mn doped small germanium clusters [11,13,16]. The magnetic coupling between iron and germanium atoms is generally antiferromagnetic-like and the charge transfer mainly occurs from Fe to Ge atoms in FenGem clusters [15]. In the case of Mo2Gen clusters, the Mo2 dimer moves to the center of the cage and becomes completely encapsulated into the germanium clusters as the size increases [12].…”

Section: Introductionmentioning

confidence: 99%

“…Most of these works prove that the doping with a metal atom contributes to stabilize germanium cage structures and induce novel magnetic properties or special semiconductor behaviors. Among early works, the geometries, stabilities, and electronic and magnetic properties of CuGen (n = 2-13) [6], ThGen (n = 16,18,20) [5], NiGen (n = 1-13) [7], WGen (n = 1-17) [8], CrGen (n = 1-5) [9], GenSim (m + n = 5) [10], CoGen (n = 1 − 13) [11], Mo2Gen (n = 9-15) [12], FeGen (n = 9-16) [13], Bi2Gen-2 (n = 3-8, 12) [14], FenGem (n + m ≤ 4) [15], MnGen (n = 2-16) [16] clusters have been systematically investigated by using Density-Functional Theory (DFT) calculations. These studies concluded that the growth patterns depend on the nature of the doping metal atom.…”

Section: Introductionmentioning

confidence: 99%

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

2019

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The structural, electronic and magnetic properties of niobium and tantalum doped germanium clusters MGen (M = Nb, Ta and n = 1-19) are investigated by first principles calculations within the Density Functional Theory approach (DFT). The growth pattern behaviors, stabilities, and electronic properties are presented and discussed. Endohedral cagelike structures in which the metal atom is encapsulated are favored for n ≥ 10. The doping metal atom contributes largely to strengthen the stability of the germanium cage-like structures with the binding energy ordered as follows BE(Gen+1) < BE (VGen) < BE(NbGen) < BE(TaGen). Our results highlight the relative high stability of NbGe15, TaGe15 and VGe14.

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Magnetic properties of stable structures of small binary clusters

Cited by 13 publications

References 23 publications

Structure, Stability, and Electronic and Magnetic Properties of VGe_n (n = 1–19) Clusters

Structure, Stability, and Electronic and Magnetic Properties of VGe_n (n = 1–19) Clusters

Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

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Magnetic properties of stable structures of small binary clusters

Cited by 13 publications

References 23 publications

Structure, Stability, and Electronic and Magnetic Properties of VGen (n = 1–19) Clusters

Structure, Stability, and Electronic and Magnetic Properties of VGen (n = 1–19) Clusters

Growth behavior and electronic and optical properties of IrGen (n = 1–20) clusters

Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

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Structure, Stability, and Electronic and Magnetic Properties of VGe_n (n = 1–19) Clusters

Structure, Stability, and Electronic and Magnetic Properties of VGe_n (n = 1–19) Clusters