Computed molecular depth profile for C60 bombardment of a molecular solid

Robert J. Paruch, Barbara Jane Garrison, Zbigniew Postawa

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations have been performed for 10 keV C 60 bombardment of an octane molecular solid at normal incidence. The results are analyzed using the steady-state statistical sputtering model (SS-SSM) to understand the nature of molecular motions and to predict a depth profile of a δ-layer. The octane system has sputtering yield of ∼150 nm3 of which 85% is in intact molecules and 15% is fragmented species. The main displacement mechanism is along the crater edge. Displacements between layers beneath the impact point are difficult because the nonspherically shaped octane molecule needs a relatively large volume to move into and the molecule needs to be aligned properly for the displacement. Since interlayer mixing is difficult, the predicted depth profile is dominated by the rms roughness and the large information depth because of the large sputtering yield.

Original languageEnglish (US)
Pages (from-to)11628-11633
Number of pages6
JournalAnalytical Chemistry
Volume85
Issue number23
DOIs
StatePublished - Dec 3 2013

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Sputtering
Molecules
Molecular dynamics
Surface roughness
Computer simulation
octane

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry

Cite this

Paruch, Robert J. ; Garrison, Barbara Jane ; Postawa, Zbigniew. / Computed molecular depth profile for C60 bombardment of a molecular solid. In: Analytical Chemistry. 2013 ; Vol. 85, No. 23. pp. 11628-11633.
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Paruch, RJ, Garrison, BJ & Postawa, Z 2013, 'Computed molecular depth profile for C60 bombardment of a molecular solid', Analytical Chemistry, vol. 85, no. 23, pp. 11628-11633. https://doi.org/10.1021/ac403035a

Computed molecular depth profile for C60 bombardment of a molecular solid. / Paruch, Robert J.; Garrison, Barbara Jane; Postawa, Zbigniew.

In: Analytical Chemistry, Vol. 85, No. 23, 03.12.2013, p. 11628-11633.

Research output: Contribution to journalArticle

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