Structures, stabilities and magnetic properties of small Co clusters

Ma, Qin; Xie, Zun; Wang, Jing; Liu, Ying; Li, You-Cheng

doi:10.1016/j.physleta.2006.05.033

Cited by 116 publications

(106 citation statements)

References 44 publications

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“…In the present calculation, the optimal pentagonal pyramid lies much higher (1.7 eV) in energy compared to the ground state and also has 12 µ B magnetic moment. Present result is in agreement with previous theoretical studies, 12,16,30,34 and the octahedral structure is generally accepted as the most stable structure for Co 6 cluster. However, photoelectron spectroscopic study 33 predicted a pentagonal pyramid with bond distances ∼ 2.75 ± 0.1Å to be the most probable structure for Co − 6 anion cluster, i.e., the geometrical structure might strongly be correlated with the charged state of the cluster.…”

Section: Resultssupporting

confidence: 93%

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Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

Datta¹,

Kabir²,

Ganguly³

et al. 2007

Phys. Rev. B

157

179

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The structural, electronic and magnetic properties of Con clusters (n =2−20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in the intermediate size range, n =15−20. The cobalt atoms are ferromagnetically ordered and the calculated magnetic moments are found to be higher than that of corresponding hcp bulk value, which are in good agreement with the recent SternGerlach experiments. The average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.

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Section: Resultssupporting

confidence: 93%

“…14 However, there are some reports, 16,34 which favor the icosahedral structure as the ground state.…”

Section: 16mentioning

confidence: 99%

Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

Datta¹,

Kabir²,

Ganguly³

et al. 2007

Phys. Rev. B

157

179

View full text Add to dashboard Cite

show abstract

“…The reported ground states for the Co trimer are S = 7 2 (see Ref. [14,16,20,59]) and S = 5 2 (see Ref. [11,13,15,19] In the present study we also observe a structure with S = 7 2 which is only 4.5 meV higher in energy than the actual ground state of S = 5 2 .…”

Section: Trimerssupporting

confidence: 62%

“…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. We get a total magnetic moment of S = 5 in agreement with previous studies [11][12][13][14][15]20,71,74 .…”

Section: Trimersmentioning

confidence: 90%

“…The predicted ground state and hence electronic structure therefore depends on the exact details (level of approximation for the exchange-correlation functional, convergence criteria, etc.) of the calculation 3,17,59,60 . As shown in equation (4) the computation of D depends crucially on the electronic structure, hence it is not surprising that we find strong changes in D depending on the details of the calculation.…”

Section: A General Observationsmentioning

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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DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

Shahzad

Ren

Kim

2019

Bulletin Korean Chem Soc

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The cobalt nanoparticles deposited on graphene are new interesting catalytic systems for Fischer-Tropsch synthesis (FTS) to obtain clean fuel hydrocarbons. Especially, graphene doped with Co nanoparticles could be a nice alternative material for catalysis in CO + H 2 reaction. On the basis of first-principles calculation, we have analyzed the binding of Co n clusters (n = 1~7) with pristine (PGr) and defective graphene (DGr). Our analysis shows that the electronic structure of the graphene-supported Co subnanoclusters plays a significant role in the catalytic activity owing to metal-support interactions, and the interaction between the Co n clusters and the graphene is local. Our results also show that the bigger the size of Co n clusters is, the smaller the interaction between the cluster and the support is, and the lower its structural distortion is. In addition, the nucleation of Co n clusters on PGr is thermodynamically favorable, but the opposite trend is obtained for DGr. Both the pristine and defective surfaces facilitate agglomeration of Co 6 cluster, implying that the graphene support remarkably promotes and even prevents the sintering process of the small Co clusters. The Bader charge analysis shows that both the cobalt and graphene support are responsible for the charge densities of Co clusters.

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Structures, stabilities and magnetic properties of small Co clusters

Cited by 116 publications

References 44 publications

Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

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

DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

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Structures, stabilities and magnetic properties of small Co clusters

Cited by 116 publications

References 44 publications

Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

Structure, bonding, and magnetism of cobalt clusters from first-principles calculations

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

DFT Study on the Interaction of Subnanometer Cobalt Clusters with Pristine/Defective Graphene

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