Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals

Smiley, Edward J.; Postawa, Zbigniew; Wojciechowski, I.A.; Winograd, Nicholas; Garrison, Barbara J.

doi:10.1016/j.apsusc.2006.02.095

Cited by 52 publications

(74 citation statements)

References 13 publications

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“…A coarse-grained approximation is used to model the benzene solid. This technique has proven to signicantly decrease simulation time while giving results similar to the data obtained with a full atomistic model [7]. Each coarse-grained benzene molecule is represented by six CH particles with the mass of 13 amu.…”

Section: Modelmentioning

confidence: 56%

Sputtering of Benzene Sample by Large Ne, Ar and Kr Clusters - Molecular Dynamics Computer Simulations

et al. 2013

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Molecular dynamics simulations are employed to probe the role of an impact angle on emission eciency of organic molecules sputtered from benzene crystal bombarded by 15 keV Ne2953, Ar2953, and Kr2953 clusters. It is found that both the cluster type and the angle of incidence have signicant eect on the emission eciency. The shape of the impact angle dependence does not resemble the dependence characteristic for medium size clusters (C60, Ar366), where sputtering yield only moderately increases with the impact angle, has a shallow maximum around 40• and then decreases. On the contrary, for the large projectiles (Ne2953, Ar2953, and Kr2953) the emission eciency steeply increases with the impact angle, has a pronounced maximum around 55• followed by rapid signal decay. It has been found that the sputtering yield is the most sensitive to the impact angle change for Kr cluster projectiles, while change of the impact angle of Ne projectile has the smallest eect on the eciency of material ejection.

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Section: Modelmentioning

confidence: 56%

Sputtering of Benzene Sample by Large Ne, Ar and Kr Clusters - Molecular Dynamics Computer Simulations

et al. 2013

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“…[13,14] The model predicts the main experimental trends in terms of organic material emission: (i) the sputtered mass evolves linearly with the kinetic energy of the C 60 , as observed in the experiments; [15] and (ii) the agreement is almost quantitative with experiments conducted on polylactic acid and Irganox films, [15] two kilodalton molecules which are known to depth profile well under C 60 bombardment (Fig. 1).…”

Section: Sputtering and Energymentioning

confidence: 74%

Surface sputtering with nanoclusters: the relevant parameters

Delcorte

Restrepo

Czerwinski

et al. 2012

Surface & Interface Analysis

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In this contribution, we compare the results of our recent molecular dynamics simulations with data already published by us and by other authors to identify the relevant physical parameters governing observables such as the range, the damaged volume, the crater shape, the sputtering yield, the emission of molecules and fragments, and the chemical reactions induced in organic solids by cluster projectiles. Among the considered physical quantities, we show for instance that the total cluster energy, the energy per atom/per nucleon in the cluster and, importantly, the mass matching between the cluster and target constituents have a major effect on the physics of the interaction. The evolution of the observables as a function of these basic physical parameters is illustrated and discussed as well as certain implications for organic surface characterization using cluster ion beams.

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“…[5] For the description of a model polymer, polyethylene (PE), coarse-graining was used in order to reduce the computational expense. [6] In this manner, CH 2 and CH 3 subunits were united to form single particles of 14 and 15 amu, respectively. For crystalline PE, the cell parameters are a = 7.121 Å, b = 4.851 Å and c = 2.548 Å, in agreement with the experimental data.…”

Section: Methodsmentioning

confidence: 99%

Mechanisms of metal‐assisted secondary ion mass spectrometry: a mixed theoretical and experimental study

Restrepo

Prabhakaran

Hamraoui

et al. 2010

Surface & Interface Analysis

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This article compares the experimental results obtained in metal-assisted secondary ion mass spectrometry of polymers, with molecular dynamics simulations involving hybrid metal-organic surfaces. The theoretical sputtering yields are in agreement with the trends highlighted in recent experiments, in which different projectiles (Ga + , C + 60 ) were used to bombard pristine and Au-covered polymer samples. In the experiments, the link between the organic ion yield enhancement/decrease and the fraction of the surface covered by the metal is clearly established. On the other hand, the simulations show that the position of the impact point on the metal-covered surface critically influences the calculated yields of metal and organic material, in a manner that depends on the projectile. The discussion analyzes the information obtained from the simulations and the experiments to propose a mechanism of yield enhancement.

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Coarse-grained molecular dynamics studies of cluster-bombarded benzene crystals

Cited by 52 publications

References 13 publications

Sputtering of Benzene Sample by Large Ne, Ar and Kr Clusters - Molecular Dynamics Computer Simulations

Sputtering of Benzene Sample by Large Ne, Ar and Kr Clusters - Molecular Dynamics Computer Simulations

Surface sputtering with nanoclusters: the relevant parameters

Mechanisms of metal‐assisted secondary ion mass spectrometry: a mixed theoretical and experimental study

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