Melting, melting competition, and structural transitions between shell-closed icosahedral and octahedral nickel nanoclusters

Zhang, Zhi; Hu, Wangyu; Xiao, Shifang

doi:10.1103/physrevb.73.125443

Cited by 44 publications

(43 citation statements)

References 61 publications

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“…[36][37][38][39][40][41][42][43] For example, using a Gupta potential, Li et al found that structural transitions between low enthalpy geometries ͑the ground state, icosahedral, and cuboctahedral͒ occur for Au 55 at temperatures well below the melting temperature. 39 Cleveland et al found that for Au 146 and Au 459 the melting process is punctuated by solid-to-solid structural transformations from the ground state to higher enthalpy icosahedral structures which are precursors to melting.…”

Section: Introductionmentioning

confidence: 99%

“…However, for larger clusters ͑561, 923, 1415, and 2057 at-oms͒ the cuboctahedral and icosahedral geometries melt ͑at slightly different temperatures͒ without undergoing structural transitions. 42 Solid-solid structural transitions are frequently found to precede melting for Lennard-Jones ͑LJ͒ clusters, resulting in two well-resolved peaks in heat capacity. [44][45][46][47][48][49][50] For example, using exchange Monte Carlo simulations Mandelshtam et al found that LJ n clusters with n = 74-78 have two peaks in their heat capacities.…”

Section: Introductionmentioning

confidence: 99%

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Metal clusters with hidden ground states: Melting and structural transitions in Al115+, Al116+, and Al117+

Cao

Starace

Judd

et al. 2009

The Journal of Chemical Physics

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Heat capacities measured as a function of temperature for Al(115)(+), Al(116)(+), and Al(117)(+) show two well-resolved peaks, at around 450 and 600 K. After being annealed to 523 K (a temperature between the two peaks) or to 773 K (well above both peaks), the high temperature peak remains unchanged but the low temperature peak disappears. After considering the possible explanations, the low temperature peak is attributed to a structural transition and the high temperature peak to the melting of the higher enthalpy structure generated by the structural transition. The annealing results show that the liquid clusters freeze exclusively into the higher enthalpy structure and that the lower enthalpy structure is not accessible from the higher enthalpy one on the timescale of the experiments. We suggest that the low enthalpy structure observed before annealing results from epitaxy, where the smaller clusters act as a nucleus and follow a growth pattern that provides access to the low enthalpy structure. The solid-to-solid transition that leads to the low temperature peak in the heat capacity does not occur under equilibrium but requires a superheated solid.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Metal clusters with hidden ground states: Melting and structural transitions in Al115+, Al116+, and Al117+

Cao

Starace

Judd

et al. 2009

The Journal of Chemical Physics

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“…Most likely, it can be concluded that the heat ing of metal clusters to the temperature of the coexist ence of the solid and liquid phases leads to the forma tion of liquid cluster fragments, which facilitate the transition of the icosahedral structure. In particular, according to [33], the nickel cluster containing 309 atoms undergoes a transition from the cubo octa hedral to icosahedral structure before the transition to the liquid state. However, for larger clusters containing 561, 923, 1415, and 2057 atoms, similar structural transitions were not observed.…”

Section: Resultsmentioning

confidence: 99%

Effect of disorder on the structure of small aluminum clusters during heat treatment

2015

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The boundaries of thermal stability of the initial face centered cubic (fcc) phase in perfect alumi num clusters with a diameter up to 3 nm have been investigated by the molecular dynamics method using a modified tight binding (TB SMA) potential. Based on the performed computer analysis, it has been con cluded that, in most cases, for aluminum clusters with sizes up to D = 2.5 nm, the most stable configuration is the structure with pentagonal symmetry. With a further increase in the number of atoms, the fcc structure becomes more stable. The influence of the degree of disorder of nanocompacted aluminum particles up to 4 nm in diameter on the formation of a crystal structure during heat treatment has been analyzed. It has been shown that, under the effect of the temperature factor, the clusters undergo a transition from the initial fcc phase to other structural modifications, including those with pentagonal symmetry, even in the case of clus ters with fairly large sizes.

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“…In these nanoclusters, structures of small noble metal clusters have been a particularly popular subject during recent decades owing to their applications in innovative technology from industrial catalysis to nanoscopic electronic devices. Computer simulations are vital to investigate the cluster structures [2][3][4][5]. Previous theoretical studies on empirical potentials have shown that melting temperatures of these clusters are strongly related to their sizes and structures [6][7][8].…”

Section: Introductionmentioning

confidence: 99%

Local structure changes of 54-, 55-, 56-atom copper clusters on heating

Zhang

Caibei

2008

Physics Letters A

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Melting, melting competition, and structural transitions between shell-closed icosahedral and octahedral nickel nanoclusters

Cited by 44 publications

References 61 publications

Metal clusters with hidden ground states: Melting and structural transitions in Al115+, Al116+, and Al117+

Metal clusters with hidden ground states: Melting and structural transitions in Al115+, Al116+, and Al117+

Effect of disorder on the structure of small aluminum clusters during heat treatment

Local structure changes of 54-, 55-, 56-atom copper clusters on heating

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