Model potential nonlocal density functional calculations of small cobalt clusters, Con,n⩽5

Pereiro, Manuel; Man’kovsky, S.V.; Baldomir, D.; Iglesias, Manuel; Młynarski, P.; Valladares, María; Suárez, Dimas; Castro, Miguel; Arias, J.E.

doi:10.1016/s0927-0256(01)00177-x

Cited by 21 publications

(26 citation statements)

References 13 publications

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“…This includes four short bonds and two longer bonds forming again a flattened tetrahedron, which is in line with previous studies [11][12][13]15,19,[70][71][72][73] . Other studies 14,20,59 predict a slightly out-of plane rhombus to be the ground state.…”

Section: Trimerssupporting

confidence: 92%

“…A very similar structure with S = 2 ) structure. Other studies report a square pyramidal 14,71,74 or trigonal bipyramidal 12,13,19,59,72,73 ground state where the respective other geometry is always very close in energy (∼ 0.15 eV) to the actual ground state. There is also no consensus on the magnetic ground state.…”

Section: E Pentamersmentioning

confidence: 97%

“…[20,59,71,74]), S = 13 2 (see Ref. [11,12,14,19,72,75]) and S = 15 2 (see Ref. [73]), where usually a S = 11 2 or S = 13 2 magnetic ground state is energetically very close to the actual magnetic ground state.…”

Section: E Pentamersmentioning

confidence: 99%

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Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

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We present the results of our density functional theory study of ConMom nanoclusters with n+m = x and 2≤x≤6 atoms on the all-electron level using the generalized gradient approximation. The discussion of properties of the pure cobalt and molybdenum cluster is followed by an analysis of the respective mixed clusters of each cluster size x. We found that the magnetic moment of a given cluster is mainly determined by the Co content and increases with increasing n. The magnetic anisotropy on the other hand becomes smaller for larger magnetic moments. We observe an increase in binding energy, electron affinity, and average bond length with increasing cluster size as well as a decrease in ionization potential, chemical potential, molecular hardness and the HOMO-LUMO gap.

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Section: Trimerssupporting

confidence: 92%

Section: E Pentamersmentioning

confidence: 97%

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Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

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“…In a previous study, the ground state structure of bare Co 5 was calculated to have a planar W-shape [46], while it has also been reported to be a C 4v square pyramid [53], a C 2v rhombus pyramid [47] and a D 3h trigonal bi-pyramid [48,54,55]. The lowest energy structure of [Co 5 (C 2 H)] − obtained in the present work contains a nearly planar Wlike Co 5 structure, which is consistent with the result of Yuan et al [41], where the B3YLP xc functional was also used in their optimizations.…”

Section: [Comentioning

confidence: 99%

Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study

Aslan

Johnston

2018

Eur. Phys. J. B

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Abstract. Anionic CoPt-ethynyl metal-organic clusters have been investigated comprehensively. The lowest energetic of anionic ConPtm(ethynyl) clusters have been generally found as 3D structure but with low symmetrical point groups. Our results indicate that the most preferred dissociation channel of the studied clusters is Co atom ejection and the favorable dissociation channel is independent of cluster size. The anionic Pt5C2H cluster shows the highest chemical stability according to the HOMO-LUMO Gap analysis. The C2H generally prefers to bind on a bridge site with a few exceptions. The Co4−5 nanoparticles have a lengthening effect on the C≡C bond of the ethynyl molecule, which may be valuable for C≡C bond activation. In addition, the lowest and the highest vibrational frequencies are reported to guide further experimental studies.

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“…104 Our calculated bond length for the ground state of the Co dimer is 1.96Å for both the S12g and PBE functionals, which is in between the experimental values obtained for the Fe 2 and Ni 2 112,113 and within the range of 1.95−2.41Å for different computational methods. [105][106][107][108][109] The effects of the spin-orbit coupling are also studied for the Co dimer using a full relativistic ZORA approach. The equilibrium bond distance is calculated for 1.96Å, as in the scalar relativistic approach, and the binding energy and IP are calculated to 2.48 and 6.83 eV, respectively, in agreement with the scalar ZORA approach.…”

Section: Cobalt Atom and Dimermentioning

confidence: 99%

Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons

2015

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The density functional calculations presented here elucidate the nature of the interaction between the Co atom and dimer with a polyaromatic hydrocarbon (PAH). The results are analyzed in terms of structural, electronic and magnetic properties. The bonding character of the Co atom and dimer adsorbed on the PAH exhibits a strong covalent bonding, arising from a hybridization between the d orbitals of Co and the p z orbitals of the carbon atoms, which cause an in-plane distortion in the PAHs. A small charge transfer takes place from the Co atom and dimer to the PAH surface, which creates a positive charge on the metal atoms and thereby change their catalytic activity. Upon adsorption, the magnetic moment of the Co adatom is reduced depending on the adsorption site. For the perpendicular Co dimer to the PAH plane, the projected magnetic moment of the Co atom further from the PAH is increased, which is due to antiferromagnetic coupling between the Co atoms in this configuration. Density of state analysis shows that the main contribution of magnetic moment reduction is due to promotion of electrons from the 4s states to the 3d states of the Co adatom upon adsorption.

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Model potential nonlocal density functional calculations of small cobalt clusters, Con,n⩽5

Cited by 21 publications

References 13 publications

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study

Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons

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Model potential nonlocal density functional calculations of small cobalt clusters, Con,n⩽5

Cited by 21 publications

References 13 publications

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2Liebing1, Martín2, Trepte3 et al. 2015Phys. Rev. B

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2Liebing1, Martín2, Trepte3 et al. 2015Phys. Rev. B

Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study

Chemical Bonding and Electronic Properties of the Co Adatom and Dimer Interacting with Polyaromatic Hydrocarbons

Contact Info

Product

Resources

About

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B

Electronic and magnetic properties ofConMomnanoclusters from density functional calculations (n+m=xand 2
Liebing
¹
,
Martín
²
,
Trepte
³

et al. 2015
Phys. Rev. B