Kalypso: a software package for molecular dynamics simulation of atomic collisions at surfaces

Karolewski, M.A.

doi:10.1016/j.nimb.2004.12.074

Cited by 71 publications

(26 citation statements)

References 5 publications

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“…In order to understand this crystal effect in the neutralization efficiency we theoretically limited the area where AN can take place to distances smaller than half an interlayer distance [18], [ 19 ] and assumed a homogeneous electron distribution. We calculated the time spent within this free electron gas using the MD simulation package KALYPSO [ 20 ]. This allowed us calculation of a mean Auger transition rate 〈Γ〉 from Eq.1.…”

Section: Resultsmentioning

confidence: 99%

LEIS: A reliable tool for surface composition analysis?

Primetzhofer

Markin

Juaristi³

et al. 2009

Nuclear Instruments and Methods in Physics Research Section B:

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Different single and polycrystalline surfaces of Cu and Ag have been investigated by Time-Of-Flight low-energy ion scattering using 4 He + ions. The fraction of ions that survived single scattering from the outermost surface layers, P + , was measured in different neutralization regimes. At low energies, a distinct difference in P + was observed for non-equivalent Cu crystal surfaces for projectiles backscattered in a single collision. The polycrystalline surface was found to exhibit similar neutralization behaviour as the (111) single crystal surface. At higher energies, P + shows a strong dependence on the angular orientation of the single crystal. The impact of these findings on quantitative surface composition analysis by LEIS is discussed.

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Section: Resultsmentioning

confidence: 99%

LEIS: A reliable tool for surface composition analysis?

Primetzhofer

Markin

Juaristi³

et al. 2009

Nuclear Instruments and Methods in Physics Research Section B:

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“…Molecular dynamics (MD) simulations of LEIS angular scans employing the BCA are performed using Kalypso [21]. The Thomas-Fermi-Molière repulsive potential using the Firsov screening length, corrected by a factor of 0.8 as determined in Ref.…”

Section: Methodsmentioning

confidence: 99%

A Low-Energy Ion Scattering Approach for Studying Au Nanoclusters Grown on an H₂O Buffer Layer

Salvo

Yarmoff

2017

Langmuir

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Impact collision ion scattering spectroscopy (ICISS), which is a variation of low energy ion scattering (LEIS) that employs large scattering angles, is performed on Bi 2 Se 3 surfaces prepared by ion bombardment and annealing (IBA). ICISS angular scans are collected experimentally and simulated numerically along the [120] and [120] azimuths, and the match of the positions of the flux peaks shows that the top three atomic layers are bulk-terminated. A newly observed feature is identified as a minimum in the multiple scattering background when the ion beam incidence is along a low index direction. Calculated scans as a function of scattering angle are employed to identify the behavior of flux peaks to show whether they originate from shadowing, blocking or both. This new method for analysis of large-angle LEIS data is shown to be useful for accurately investigating complex surface structures.

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“…Molecular dynamics simulations of LEIS angular scans employing the BCA are performed using the KALYPSO software package. 21 The Thomas-Fermi-Molière repulsive potential using the Firsov screening length, corrected by a factor of 0.8 as determined in Ref. 11, is used to calculate each projectile-target atom interaction.…”

Section: Methodsmentioning

confidence: 99%

Detailed analysis of impact collision ion scattering spectroscopy of bismuth selenide

Zhou

Zhu

Yarmoff

2017

Journal of Vacuum Science &Amp; Technology A: Vacuum, Surfaces, and Films

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Impact collision ion scattering spectroscopy (ICISS), which is a variation of low energy ion scattering (LEIS) that employs large scattering angles, is performed on Bi 2 Se 3 surfaces prepared by ion bombardment and annealing. ICISS angular scans are collected experimentally and simulated numerically along the [120] and [ 1 20] azimuths, and the match of the positions of the flux peaks shows that the top three atomic layers are bulk-terminated. A newly observed feature is identified as a minimum in the multiple scattering background when the ion beam incidence is along a low index direction. Calculated scans as a function of scattering angle are employed to identify the behavior of flux peaks to show whether they originate from shadowing, blocking or both. This new method for analysis of large-angle LEIS data is shown to be useful for accurately investigating complex surface structures.

show abstract

Kalypso: a software package for molecular dynamics simulation of atomic collisions at surfaces

Cited by 71 publications

References 5 publications

LEIS: A reliable tool for surface composition analysis?

LEIS: A reliable tool for surface composition analysis?

A Low-Energy Ion Scattering Approach for Studying Au Nanoclusters Grown on an H₂O Buffer Layer

Detailed analysis of impact collision ion scattering spectroscopy of bismuth selenide

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Kalypso: a software package for molecular dynamics simulation of atomic collisions at surfaces

Cited by 71 publications

References 5 publications

LEIS: A reliable tool for surface composition analysis?

LEIS: A reliable tool for surface composition analysis?

A Low-Energy Ion Scattering Approach for Studying Au Nanoclusters Grown on an H2O Buffer Layer

Detailed analysis of impact collision ion scattering spectroscopy of bismuth selenide

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Product

Resources

About

A Low-Energy Ion Scattering Approach for Studying Au Nanoclusters Grown on an H₂O Buffer Layer