Morphology transition mechanism from icosahedral to decahedral phase during growth of Cu nanoclusters

Tal, Alexey A.; Münger, E. P.; Abrikosov, Igor A.

doi:10.1103/physrevb.92.020102

Cited by 6 publications

(4 citation statements)

References 30 publications

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“…In the last couple of years, many studies focused on solid-solid structural transitions in the gas phase. [22,23,12]. They proved that the transition to/from the icosahedral (Ih), decahedral (Dh) and cubooctahedral (Co) basins can take place throughout a diamond-square mechanism, without the formation of any amorphous states.…”

Section: Introductionmentioning

confidence: 99%

Melting of large Pt@MgO(1 0 0) icosahedra

Rossi

Ellaby

Paz-Borbón

et al. 2017

J. Phys.: Condens. Matter

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On the basis of ab initio calculations, we present a new parametrisation of the Vervisch-Mottet-Goniakowski (VMG) potential (Vervisch et al 2002 Phys. Rev. B 24 245411) for modelling the oxide-metal interaction. Applying this model to mimic the finite temperature behaviour of large platinum icosahedra deposited on the pristine MgO(1 0 0), we find the nanoparticle undergoes two solid-solid transitions. At 650 K the 'squarisation' of the interface layer, while a full reshaping towards a fcc architecture takes place above 950 K. In between, a quite long-lived intermediate state with a (1 0 0) interface but with an icosahedral cap is observed. Our approach reproduces experimental observations, including wetting behaviour and the lack of surface diffusion.

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Section: Introductionmentioning

confidence: 99%

Melting of large Pt@MgO(1 0 0) icosahedra

Rossi

Ellaby

Paz-Borbón

et al. 2017

J. Phys.: Condens. Matter

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“…Since the initial study of Wales and Munro, there were several studies of the Dh → Ih transition in fcc metal nanocrystals. ,− For example, Fichthorn and Yan used the climbing-image nudged elastic band method (CI-NEB) to characterize concerted 6DS and 5DS mechanisms for Ag (described by an EAM potential), Ih, CO, and Dh of different magic sizes . As shown for the CO-IH transformation in Figure , they found that the energy barrier for this mechanism becomes prohibitively large for clusters with more than 147 atoms at typical experimental temperatures.…”

Section: Kinetics Of Nanocrystal Structurementioning

confidence: 99%

“…Studies have also probed the influence of deposition on the structural transitions of monometallic clusters. ,− One of the earliest such studies was performed by Baletto, Mottet, and Ferrando . They used MD simulations based on the RGL potential to study the growth of small Ag seed crystals containing up to 150 atoms.…”

Section: Kinetics Of Nanocrystal Structurementioning

confidence: 99%

Theory of Anisotropic Metal Nanostructures

Fichthorn

2023

Chem. Rev.

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A significant challenge in the development of functional materials is understanding the growth and transformations of anisotropic colloidal metal nanocrystals. Theory and simulations can aid in the development and understanding of anisotropic nanocrystal syntheses. The focus of this review is on how results from first-principles calculations and classical techniques, such as Monte Carlo and molecular dynamics simulations, have been integrated into multiscale theoretical predictions useful in understanding shape-selective nanocrystal syntheses. Also, examples are discussed in which machine learning has been useful in this field. There are many areas at the frontier in condensed matter theory and simulation that are or could be beneficial in this area and these prospects for future progress are discussed. CONTENTST 3.3. Kinetic Wulff Shapes V 4. Machine Learning AB 5. Conclusions and Outlook

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“…In this work we consider CLS in clusters with magic number of atoms with cubic, icosahedral, decahedral and octahedral morphologies. During the growth process kinetics might not allow nanoclusters to transition into favorable morphology 11 . Moreover, a substrate where nanoclusters are collected affects the morphology and may induce a shift of the core states due to charge transfer 12 .…”

Section: Introductionmentioning

confidence: 99%

Origin of the core-level binding energy shifts in Au nanoclusters

2017

Self Cite

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We investigate the shifts of the core-level binding energies in small gold nanoclusters by using ab initio density-functional-theory calculations. The shift of the 4f states is calculated for magic-number nanoclusters in a wide range of sizes and morphologies. We find a nonmonotonous behavior of the core-level shift in nanoclusters depending on the size. We demonstrate that there are three main contributions to the Au 4f shifts, which depend sensitively on the interatomic distances, coordination, and quantum confinement. They are identified and explained by the change of the on-site electrostatic potential.

Funding Agencies|Knut and Alice Wallenberg Foundation [2012.0083]; Strong Field Physics and New States of Matter (COTXS); Ministry of Education and Science of the Russian Federation [14.Y26.31.0005]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009 00971]

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Morphology transition mechanism from icosahedral to decahedral phase during growth of Cu nanoclusters

Cited by 6 publications

References 30 publications

Melting of large Pt@MgO(1 0 0) icosahedra

Melting of large Pt@MgO(1 0 0) icosahedra

Theory of Anisotropic Metal Nanostructures

Origin of the core-level binding energy shifts in Au nanoclusters

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