Electronic structure and magnetism of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Rh</mml:mi></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo>(</mml:mo><mml:mi>n</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mn /><mml:mo>–</mml:mo><mml:mn>1</mml:mn><mml:mn>3</mml:mn><mml:mo>)</mml:mo></mml:math>clusters

Reddy, B. S. R.; Nayak, Saroj K.; Rao, B. K.; Jena, P.

doi:10.1103/physrevb.59.5214

Cited by 130 publications

(133 citation statements)

References 25 publications

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“…22 The lowest energy configuration found by us is in agreement with the latter. The next-lowest-lying isomer found by us is indeed an equilateral triangle, but its spin multiplicity is 6 and not 4.…”

Section: Resultssupporting

confidence: 80%

“…In earlier work, one set of authors had found the former to be the lowest-lying isomer, 21 while another had found the latter. 22 We find that these lie lower than a triangular bipyramid with 2S + 1 = 8 by a small amount of 0.03 eV/atom.…”

Section: Resultsmentioning

confidence: 97%

“…17,18,19,20 Extending this work to other sizes, several groups have performed calculations to determine the structure, binding energies and magnetic properties of small Rh clusters using DFT as well as other quantum chemical techniques. 17,21,22,23,24,25,26,27 There is considerable variation in the structures, binding energies and spin multiplicities obtained by various authors. For example, while many authors 21,22,23,24 predict that the lowest-energy structure of Rh 4 is non-magnetic with a tetrahedral geometry, other calculations 25 suggest that a spin septet state, also in a tetrahedral geometry, is favored.…”

Section: Previous Work On Rhn and No-rhnmentioning

confidence: 99%

“…17,21,22,23,24,25,26,27 There is considerable variation in the structures, binding energies and spin multiplicities obtained by various authors. For example, while many authors 21,22,23,24 predict that the lowest-energy structure of Rh 4 is non-magnetic with a tetrahedral geometry, other calculations 25 suggest that a spin septet state, also in a tetrahedral geometry, is favored. Similar issues exist also for Rh 5 and Rh 6 .…”

Section: Previous Work On Rhn and No-rhnmentioning

confidence: 99%

“…For the bare Rh 3 cluster, we tried different triangle-based geometries [equilateral (eq), isosceles (isos) and scalene] as starting configurations. For the initial geometries for Rh 4 and Rh 5 , we used the lowest-lying structural isomers reported in the literature: 21,22,23 the square (sq) and the tetrahedron (tet) geometry for Rh 4 and the triangular bipyramid (tbp) and the square pyramid (sqp) for Rh 5 . Further, we made use of a variety of starting spin states; in a few cases we found that it was necessary to constrain the value of the magnetization in order to find some low-lying states.…”

Section: Details Of Ab Initio Calculationsmentioning

confidence: 99%

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Interplay between bonding and magnetism in the binding of NO to Rh clusters

Ghosh

Pushpa

Gironcoli

et al. 2008

The Journal of Chemical Physics

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We have studied the adsorption of NO on small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We find that NO bonds more strongly to Rh clusters than it does to Rh(100) or Rh(111); however, it also quenches the magnetism of the clusters. This (local) effect results in reducing the magnitude of the adsorption energy, and also washes out the clear size-dependent trend observed in the non-magnetic case. Our results illustrate the competition present between the tendencies to bond and to magnetize, in small clusters.arXiv:0709.4365v1 [cond-mat.mtrl-sci]

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Section: Resultssupporting

confidence: 80%

Section: Resultsmentioning

confidence: 97%

Section: Previous Work On Rhn and No-rhnmentioning

confidence: 99%

Section: Previous Work On Rhn and No-rhnmentioning

confidence: 99%

Section: Details Of Ab Initio Calculationsmentioning

confidence: 99%

See 3 more Smart Citations

Interplay between bonding and magnetism in the binding of NO to Rh clusters

Ghosh

Pushpa

Gironcoli

et al. 2008

The Journal of Chemical Physics

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Structural, Electronic, and Magnetic Properties of Mixed V13?xRhx (x = 0 to 13) Clusters

Sun

Ren

Wang

2001

phys. stat. sol. (b)

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Subject classification: 61.46.þw; 73.22.Àf; 75.50.Tt; S1.2Using an empirical many-body potential, we performed Genetic Algorithm (GA) to determine the ground-state atomic configurations of V 13Àx Rh x (x ¼ 0 to 13) clusters. The lowest-energy structures of both bimetallic and pure ðx ¼ 0 and 13Þ clusters are deformed icosahedra. In general, there is a tendency for Rh atoms to be segregated at the surfaces of the bimetallic clusters, although this effect can coexist with ordering. Based upon the optimized geometries, the ground state electronic and magnetic properties of these clusters are calculated by using an spd-band model Hamiltonian in the unrestricted Hartree-Fock approximation. Due to the strong coupling of the electronic states of Rh and V atoms, the electronic structure and the magnetism of these clusters vary completely with the change in the ratio of the two classes of atoms. The average magnetic moments per atom for Rh and V atoms m Rh , m nV , as well as the average magnetic moment m m for these clusters oscillate as functions of the numbers x of Rh atoms.

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Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer

Lacaze-Dufour

Mineva

Russo

2001

Int J of Quantum Chemistry

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ABSTRACT:Model core potential computations were performed for Rh 2 , Rh 3 , and Rh 4 clusters and their respective cations and anions using the linear combination of Gaussian-type orbital, nonlocal spin density method. The optimized geometries, electronic and magnetic structures, binding and fragmentation energies, adiabatic ionization potentials, and electron affinities were determined. Results show that the ionization potentials, electron affinities, binding energies, and magnetic moments decrease with the cluster size. For Rh 2 and Rh 3 the most stable structures exhibit ferromagnetic properties, while Rh 4 in its ground state is found to be paramagnetic. The structures of minimum energy for the charged species often differs from the corresponding neutral one.

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Electronic structure and magnetism ofRhn(n=2–13)clusters

Cited by 130 publications

References 25 publications

Interplay between bonding and magnetism in the binding of NO to Rh clusters

Interplay between bonding and magnetism in the binding of NO to Rh clusters

Structural, Electronic, and Magnetic Properties of Mixed V13?xRhx (x = 0 to 13) Clusters

Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer

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