Tight-binding study of the ionization of iron clusters

Bouarab, S.; Vega, A.; Alonso, J. A.; Iñiguez, M. P.

doi:10.1103/physrevb.54.3003

Cited by 22 publications

(27 citation statements)

References 20 publications

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“…However, the disappointing result is that at such a restricted self-consistency, the atomic forces are far from equilibrium. This indicates a delicate dependence of the geometric order on charge transfer, and justifies our argument 6 that cluster results, although self-consistent in charge transfer, obtained without imposing self-consistency in the cluster geometry ͑as is usually the case 18,19,41,45 ͒ should be dealt with carefully; they might not correspond to the correct ground state of the cluster.…”

Section: Tfsupporting

confidence: 59%

“…Instead, a self-consistent implementation of Eqs. ͑1͒-͑3͒ into a cluster Hamiltonian of a given geometric configuration was reported by Vega et al 18 and also by Bouarab et al 19 Missing in these approaches, however, is the important issue of how charge transfer affects the cluster geometry because selfconsistency is imposed independently of any MD process.…”

Section: Introductionmentioning

confidence: 92%

“…Finally, ⌬E m,con f ig (i) denotes the correction to E m (i) due to changes in the local environment of the ith atom. [17][18][19][20][21] For later purposes, we introduce the symbol ⌬E m,exch (i) to denote the second term on the right-hand side of Eq. ͑1͒.…”

Section: Introductionmentioning

confidence: 99%

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Self-consistent tight-binding molecular-dynamics method for cluster studies

Andriotis

Menon

1999

Phys. Rev. B

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The Hubbard-type tight-binding ͑TB͒ Hamiltonian is generalized to incorporate effects of charge transfer efficiently into the TB ͑Slater-Koster-type͒ parameters. The generalization is such that charge transfer as well as Madelung-type interactions are included in a self-consistent manner. In particular, the intrasite Coulomb interactions of our Hubbard Hamiltonian are calculated from the chemical hardness matrices, and are used to modify the diagonal elements of the TB Hamiltonian. The proposed computational scheme is applied in the studies of Si and Ni clusters. ͓S0163-1829͑99͒02123-2͔

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Section: Tfsupporting

confidence: 59%

Section: Introductionmentioning

confidence: 92%

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Self-consistent tight-binding molecular-dynamics method for cluster studies

Andriotis

Menon

1999

Phys. Rev. B

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“…The tight-binding approach has been extensively used for the study of the electronic structure and related magnetic properties of 3d and 4d TM clusters. [5][6][7][8][9] However, if the determination of both the geometry and electronic structure is being achieved at the same level, which is desirable due to the strong interdependence of both properties, density-functional theory ͑DFT͒ has been demonstrated to be a very efficient and reliable approach. Quite interesting stud-ies in this context have been reported in the literature.…”

Section: Introductionmentioning

confidence: 99%

Comparativeab initiostudy of the structural, electronic, and magnetic trends of isoelectronic late3dand4dtransition metal clusters

2008

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We present a density-functional comparative study of the electronic properties and the structural trends of the late isoelectronic 3d ͑Fe, Co, Ni͒ and 4d ͑Ru, Rh, Pd͒ free-standing transition metal clusters of 13 and 23 atoms. Different types of structures have been analyzed: compact arrangements such as icosahedral shape, open arrangements such as the cubic ones, and structures reminiscent of the crystal lattices. We have calculated total-energy differences between the structural and the spin isomers, as well as the electronic charge and spin-moment distribution within the clusters. We have found that some structural trends correlate with electronic trends, which are consistent with the spectrum of the single atoms in the d n s 1 configuration ͑n =7,8,9 for Fe and Ru, Co and Rh, and Ni and Pd, respectively͒. We have also found that magnetism plays a role in the Fe clusters. The exceptions found in some clusters, which depart from the structural trend obtained for their respective 3d or 4d family, illustrate the complexity of the bond formation in transition metal systems in which the itinerant but localized d electrons coexist with the delocalized sp electrons in the valence states.

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“…This model has been succesfully applied to a large variety of systems ͑clusters, surfaces, multilayers͒ and for different elements. [8][9][10] Usually, a standard bulk parametrization for the hopping integrals and exchange parameter is employed. However, in the case of Rh cluster, the reliability of such parametrization, in view of the anomalous behavior, deserves to be analyzed.…”

mentioning

confidence: 99%

Unusual effect of interatomic interactions on magnetism: Rh adatoms on the Ag(001) surface

et al. 1998

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We demonstrate that there exists an anomalous increase in the magnetic moments of Rh adatoms on the Ag͑001͒ surface with decreasing interatomic distance between adatoms, whereas for dimers of other transition metals the opposite behavior is observed. First-principles calculations, based on the local approximation of the density-functional theory and the Korringa-Kohn-Rostoker Green's-function method, are performed. We discuss the reliability of a standard parametrization of a tight-binding model for the description of supported Rh clusters. ͓S0163-1829͑98͒50622-4͔

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Tight-binding study of the ionization of iron clusters

Cited by 22 publications

References 20 publications

Self-consistent tight-binding molecular-dynamics method for cluster studies

Self-consistent tight-binding molecular-dynamics method for cluster studies

Comparativeab initiostudy of the structural, electronic, and magnetic trends of isoelectronic late3dand4dtransition metal clusters

Unusual effect of interatomic interactions on magnetism: Rh adatoms on the Ag(001) surface

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