Ab initio study of magnetic properties of bimetallic Co1Mn and Co1V clusters

Shen, Naifeng; Wang, Jinlan; Zhu, Liyan

doi:10.1016/j.cplett.2008.10.073

Cited by 27 publications

(14 citation statements)

References 49 publications

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“…For various clusters of different elements, transition metals turn out to be fascinating dopants due to their flexibility in forming new bonds. For rhodium clusters, addition of one impurity into a host results in a new types of cluster, that is, bimetallic clusters whose magnetism as well catalytic abilities can be considerably enhanced [19][20][21][22][23]. For example, recent experiments studied have shown that rhodium/cobalt nanoparticles exhibit enhanced average magnetizations per atom compared to macroscopic rhodium/cobalt alloys of similar compositions [24].…”

Section: Introductionmentioning

confidence: 94%

Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6)

Hang

Hung

Thiem

et al. 2015

Computational and Theoretical Chemistry

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Section: Introductionmentioning

confidence: 94%

Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6)

Hang

Hung

Thiem

et al. 2015

Computational and Theoretical Chemistry

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“…The cluster growth proceeds by adding Mn atoms to the pentagonal bipyramid structure of Mn 7 . During the growth, atoms with spin-down local total spin magnetic moments are arranged in such a way as to form an octahedron in both Mn 11 and Mn 11 − . The spin multiplicities of the neutral and its anion differ by one in all pairs except for n = 7, where the difference is 3.…”

Section: A Geometrical Configurations and Magnetic Momentsmentioning

confidence: 99%

“…kbowen@jhu.edu atom to a magnetic or nonmagnetic cluster results [11][12][13][14][15][16] in an increase of the total cluster spin magnetic moment by 3-5 µ B , whereas adding a single 3d-metal atom 17 to Mn 12 or a nitrogen atom 18 to Mn n can increase their total spin magnetic moments by an order of magnitude. Manganese is widely used for doping semiconductor quantum dots (QD).…”

Section: Introductionmentioning

confidence: 99%

Photoelectron spectra and structure of the Mnn− anions (n = 2–16)

Gutsev

Weatherford

Ramachandran

et al. 2015

The Journal of Chemical Physics

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Photoelectron spectra of the Mnn(-) anion clusters (n = 2-16) are obtained by anion photoelectron spectroscopy. The electronic and geometrical structures of the anions are computed using density functional theory with generalized gradient approximation and a basis set of triple-ζ quality. The electronic and geometrical structures of the neutral Mnn clusters have also been computed to estimate the adiabatic electron affinities. The average absolute difference between the computed and experimental vertical detachment energies of an extra electron is about 0.2 eV. Beginning with n = 6, all lowest total energy states of the Mnn(-) anions are ferrimagnetic with the spin multiplicities which do not exceed 8. The computed ionization energies of the neutral Mnn clusters are in good agreement with previously obtained experimental data. According to the results of our computations, the binding energies of Mn atoms are nearly independent on the cluster charge for n > 6 and possess prominent peaks at Mn13 and Mn13(-) in the neutral and anionic series, respectively. The density of states obtained from the results of our computations for the Mnn(-) anion clusters show the metallic character of the anion electronic structures.

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“…First, we identify the low-lying structures of pure Fe n clusters based on earlier theoretical work on iron [6][7][8][9][10][11][12][13][14] and other TM clusters, [52][53][54][55] and choose these low-lying structures as various reasonable initial structures. Second, on the basis of these initial structures, we substitute the Fe atom with the Au atom at different positions of Fe n+1 cluster, and we place the Au atom on each possible site of Fe n cluster, and also test some structures through referring to Co n Mn/Co n V, [56,57] Sc n Al, [58] Fe n Mn, [59] Fe n Cr, [60] Co n Au, [61,62] Co n Fe, [63] Fe n Pt, [64] and Y n Al [65] clusters. In this way, we consider more than 400 candidates altogether.…”

Section: Computational Detailsmentioning

confidence: 99%

Structures, stabilities, and magnetic properties of the Fe _n Au ( n = 1−12) clusters

Lv¹,

Zhang²,

Liang³

et al. 2016

Chinese Phys. B

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The configurations, stabilities, electronic, and magnetic properties of Fe n Au (n = 1-12) clusters are investigated systematically by using the relativistic all-electron density functional theory with the generalized gradient approximation. The substitutional effects of Au in Fe n+1 (n = 1, 2, 4, 5, 10-12) clusters are found in optimized structures which keep the similar frameworks with the most stable Fe n+1 clusters. And the growth way for Fe n Au (n = 6-9) clusters is that the Au atom occupies a peripheral position of Fe n cluster. The peaks appear respectively at n = 6 and 9 for Fe n Au clusters and at n = 5 and 10 for Fe n+1 clusters based on the size dependence of second-order difference of energy, implying that these clusters possess relatively high stabilities. The analysis of atomic net charge Q indicates that the charge always transfers from Fe to Au atom which causes the Au atom to be nearly non-magnetic, and the doped Au atom has little effect on the average magnetic moment of Fe atoms in Fe n Au cluster. Finally, the total magnetic moment is reduced by 3 µ B for each of Fe n Au clusters except n = 3, 11, and 12 compared with for corresponding pure Fe n+1 clusters.

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Ab initio study of magnetic properties of bimetallic Co1Mn and Co1V clusters

Cited by 27 publications

References 49 publications

Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6)

Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6)

Photoelectron spectra and structure of the Mnn− anions (n = 2–16)

Structures, stabilities, and magnetic properties of the Fe _n Au ( n = 1−12) clusters

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Ab initio study of magnetic properties of bimetallic Co1Mn and Co1V clusters

Cited by 27 publications

References 49 publications

Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6)

Electronic structure and thermochemical properties of neutral and anionic rhodium clusters Rhn, n=2–13. Evolution of structures and stabilities of binary clusters RhmM (M=Fe, Co, Ni; m=1–6)

Photoelectron spectra and structure of the Mnn− anions (n = 2–16)

Structures, stabilities, and magnetic properties of the Fe n Au ( n = 1−12) clusters

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Product

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Structures, stabilities, and magnetic properties of the Fe _n Au ( n = 1−12) clusters