Fragmentation dynamics of ionized argon clusters: an effective potential model

Gianturco, F. A.; Buonomo, E.; Delgado‐Barrio, G.; Miret‐Artés, Salvador; Villarreal, Pablo

doi:10.1007/bf01437696

Cited by 14 publications

(10 citation statements)

References 25 publications

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“…Such a qualitative picture may in turn be used to explain the large rates of evaporation of the He droplets after ionization [10,11] and the fact that the dimer and trimer ionic fragments (with a predominance of the first in all size aggregates) give rise to strong peaks in the mass spectra. [10,11] It is also interesting to note that earlier, similar studies for Ar ionic clusters [15,16] have found…”

Section: Introductionmentioning

confidence: 86%

Energetics and Structures of Charged Helium Clusters: Comparing Stabilities of Dimer and Trimer Cationic Cores

et al. 2008

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We present accurate ab initio calculations of the most stable structures of He(n)(+) clusters in order to determine the more likely ionic core arrangements existing after reaching structural equilibrium of the clusters. Two potential energy surfaces are presented: one for the He(2)(+) and the other with the He(3)(+) linear ion, both interacting with one He atom. The two computed potentials are in turn employed within a classical structure optimization where the overall interaction forces are obtained within the sum-of-potentials approximation described in the main text. Because of the presence of many-body effects within the ionic core, we find that the arrangements with He(3)(+) as a core turn out to be energetically preferred, leading to the formation of He(3)(+)(He)(n-3) stable aggregates. Nanoscopic considerations about the relative stability of clusters with the two different cores are shown to give us new information on the dynamical processes observed in the impact ionization experiments of pure helium clusters and the importance of pre-equilibrium evaporation of the ionic dimers in the ionized clusters.

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Section: Introductionmentioning

confidence: 86%

Energetics and Structures of Charged Helium Clusters: Comparing Stabilities of Dimer and Trimer Cationic Cores

et al. 2008

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“…Molecular dynamics simulations 2 of the rare gas clusters [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] show that for impact at higher velocities there is extensive or even complete dissociation into atoms. At even higher impact velocities, dissipation by electronic excitation and ionization 19,20 is also important.…”

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confidence: 99%

On the shattering of clusters by surface impact heating

Raz¹,

Levine²

1996

The Journal of Chemical Physics

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The onset of a shattering regime when a supersonic cluster undergoes an ultrafast heating by its impact at a surface, proposed on the basis of an information theoretic analysis, has now been demonstrated experimentally for molecular clusters. It is emphasized that the sudden onset of shattering as a function of impact velocity is a robust result depending essentially only on the multitude of possible isomers of larger clusters. There is one underlying assumption of the information theoretic approach—namely that there is a rather rapid thermalization of the translational degrees of freedom of the impact heated cluster so that mean energy is the only energetic constraint. When this is not necessarily the case, e.g., for ionic clusters at lower energies, there will not be extensive fragmentation.

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“…In both neutral and charged clusters, either the apex atom Ar (12) or Ar(6) dissociates first. While Ar (12) in the charged cluster induces fragmentation of the neighbor Ar(11), Ar 11 (Ar + )!Ar 10 (Ar + ) + Ar, which is often followed by fragmentation of Ar(10), Ar 10 (Ar + )!Ar 9 (Ar + ) + Ar, the dissociation of the other apex atom Ar(6) rarely induces further fragmentation.…”

Section: Resultsmentioning

confidence: 99%

“…29 For easy reference and clarity, we reproduce part of the host configurations in Figure 1. The 12 host atoms in the icosahedral clusters Ar 12 (Ar) and Ar 12 (Ar + ) are numbered n = 1-12 and identified as Ar(1), Ar(2), …, Ar (12). The n = 1-5 atoms are in the upper five-atom layer, whereas n = 7-11 are in the lower five-atom layer.…”

Section: Model and Methodsmentioning

confidence: 99%

“…The n = 1-5 atoms are in the upper five-atom layer, whereas n = 7-11 are in the lower five-atom layer. In the configuration shown in Figure 1, the apex atoms are Ar (6) and Ar (12). The guest atom/ion undergoes local translation around the cc, where displacement is expressed by δ, under the influence of many-body host-guest and host-host interactions.…”

Section: Model and Methodsmentioning

confidence: 99%

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Fragmentation Kinetics of Icosahedral Clusters: Ar₁₂(Ar) and Ar₁₂(Ar⁺)

Ree

Kim

Shin

2015

Bulletin Korean Chem Soc

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We study the fragmentation kinetics of icosahedral Ar12(Ar) and Ar12(Ar+) clusters in the temperature range 10–300 K, using a classical dynamics method for detailed forms of host–host and host–guest interaction energies composed of short‐ and long‐range terms. The fragmentation of host atoms in charged clusters is ~20% and weakly dependent on temperature, whereas that of neutral clusters is less efficient but shows moderate temperature dependence. The dominant products from Ar12(Ar+) are 10‐Ar and 9‐Ar clusters, but a wider size distribution is found for Ar12(Ar) with the principal products 11‐ and 10‐Ar clusters. The fragmentation of Ar12(Ar+) occurs on two timescales; rapid fragmentation at short time with rate coefficients ~3 × 1011/s, and slow process at long time with ~2 × 1010/s. In neutral clusters, the extent of fragmentation is low during the early period with rate coefficients ~5 × 109/s. The fragmentation dynamics is distinctly different from Ar12(Ar+), which is attributed to an escaping host atom promoting the dissociation of neighbors, a host–host cooperative effect leading to a sigmoidal rise of fragmentation. The effect is present in the temperature range 100–300 K. Fragmentation kinetics of neutral clusters is discussed in detail.

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Fragmentation dynamics of ionized argon clusters: an effective potential model

Cited by 14 publications

References 25 publications

Energetics and Structures of Charged Helium Clusters: Comparing Stabilities of Dimer and Trimer Cationic Cores

Energetics and Structures of Charged Helium Clusters: Comparing Stabilities of Dimer and Trimer Cationic Cores

On the shattering of clusters by surface impact heating

Fragmentation Kinetics of Icosahedral Clusters: Ar₁₂(Ar) and Ar₁₂(Ar⁺)

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Fragmentation dynamics of ionized argon clusters: an effective potential model

Cited by 14 publications

References 25 publications

Energetics and Structures of Charged Helium Clusters: Comparing Stabilities of Dimer and Trimer Cationic Cores

Energetics and Structures of Charged Helium Clusters: Comparing Stabilities of Dimer and Trimer Cationic Cores

On the shattering of clusters by surface impact heating

Fragmentation Kinetics of Icosahedral Clusters: Ar12(Ar) and Ar12(Ar+)

Contact Info

Product

Resources

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Fragmentation Kinetics of Icosahedral Clusters: Ar₁₂(Ar) and Ar₁₂(Ar⁺)