Influence of the potential model parameters on the structures and potential energy surface of cobalt clusters

Wu, Xia; Zheng, Wei; Sun, Yan; Feng, Yi-Lin; Liu, Qi-Man

doi:10.1016/j.cplett.2016.07.056

Cited by 4 publications

(2 citation statements)

References 48 publications

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“…Moreover, none of the parameterised methods, i.e. the tight-binding approach [39] or model potentials of Gupta [77], gives results that are systematically more accurate than the plane-wave approach. Furthermore, although there are discrepancies with other theoretical studies in terms of the most stable structures for some of the sizes, those predicted here are in good agreement with structures suggested in experimental works [78][79][80], with the 19-atom hcp structure being determined as more stable than the double icosahedron.…”

Section: Small Clusters-accessing the Accuracymentioning

confidence: 99%

Towards a morphology of cobalt nanoparticles: size and strain effects

Farkaš

Leeuw

2020

Nanotechnology

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Cobalt nanoparticles with diameters of 8 nm have recently shown promising performance for biomedical applications. However, it is still unclear how the shape of cobalt clusters changes with size when reaching the nanoparticle range. In the present work, density functional theory calculations have been employed to compare the stabilities of two non-crystalline (icosahedron and decahedron) shapes, and three crystalline motifs (hcp, fcc, and bcc) for magic numbered cobalt clusters with up to 1500 atoms, based on the changes in the cohesive energies, coordination numbers, and nearest-neighbour distances arising from varying geometries. Obtained trends were extrapolated to a 104 size range, and an icosahedral shape was predicted for clusters up to 5500 atoms. Larger sized clusters adopt hcp stacking, in correspondence with the bulk phase. To explain the crystalline/non-crystalline crossovers, the contributions of the elastic strain density and twin boundary from the specimen surfaces to the cohesive energy of different motifs were evaluated. These results are expected to aid the design and synthesis of cobalt nanoparticles for applications ranging from catalysis to biomedical treatments.

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Section: Small Clusters-accessing the Accuracymentioning

confidence: 99%

Towards a morphology of cobalt nanoparticles: size and strain effects

Farkaš

Leeuw

2020

Nanotechnology

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“…The structure and dynamics of a nanosystem are controlled by the multi-dimensional potential energy surface (PES), which describes its free energy as a function of configuration. There have been considerable theoretical efforts to determine the ground-state structures and energy differences between competing isomers of nanosytems in general 1 – 3 and of nanoclusters in particular 4 – 8 . Gold clusters have received much theoretical attention due to the role of structure in the catalytic performance 9 .…”

Section: Introductionmentioning

confidence: 99%

Experimental determination of the energy difference between competing isomers of deposited, size-selected gold nanoclusters

2018

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The equilibrium structures and dynamics of a nanoscale system are regulated by a complex potential energy surface (PES). This is a key target of theoretical calculations but experimentally elusive. We report the measurement of a key PES parameter for a model nanosystem: size-selected Au nanoclusters, soft-landed on amorphous silicon nitride supports. We obtain the energy difference between the most abundant structural isomers of magic number Au561 clusters, the decahedron and face-centred-cubic (fcc) structures, from the equilibrium proportions of the isomers. These are measured by atomic-resolution scanning transmission electron microscopy, with an ultra-stable heating stage, as a function of temperature (125–500 °C). At lower temperatures (20–125 °C) the behaviour is kinetic, exhibiting down conversion of metastable decahedra into fcc structures; the higher state is repopulated at higher temperatures in equilibrium. We find the decahedron is 0.040 ± 0.020 eV higher in energy than the fcc isomer, providing a benchmark for the theoretical treatment of nanoparticles.

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Stable structures and potential energy surface of the metallic clusters: Ni, Cu, Ag, Au, Pd, and Pt

Sun

2017

J Nanopart Res

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Influence of the potential model parameters on the structures and potential energy surface of cobalt clusters

Cited by 4 publications

References 48 publications

Towards a morphology of cobalt nanoparticles: size and strain effects

Towards a morphology of cobalt nanoparticles: size and strain effects

Experimental determination of the energy difference between competing isomers of deposited, size-selected gold nanoclusters

Stable structures and potential energy surface of the metallic clusters: Ni, Cu, Ag, Au, Pd, and Pt

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