Simulations of energy transfer in Cr(CO)6+ surface-induced dissociation

Sylvie B.M. Bosio; William L. Hase

doi:10.1016/s0168-1176(97)00286-3

Simulations of energy transfer in Cr(CO)₆⁺ surface-induced dissociation

Sylvie B.M. Bosio, William L. Hase

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

Classical trajectories are used to simulate energy transfer in collisions of hyperthermal Cr(CO)₆⁺ ions with a surface consisting of an n-hexyl thiolate [i.e. CH₃(CH₂)₅S] monolayer self-assembled on clean Au{111}. The fraction of the ion's initial translational energy E_i, which transfers to internal vibrational/rotational degrees of freedom of the ion, slightly increases from 14 to 16% as E_i is increased from 10 to 30 eV. This energy transfer efficiency is consistent with qualitative estimates from simple kinematic models and from experiments utilizing thermometer ions. The energy transfer found in these simulations agrees with those from previous simulations of Ne and Si(CD₃)₃⁺ colliding with self-assembled monolayer (SAM) surfaces.

Original language	English
Pages (from-to)	1-9
Number of pages	9
Journal	International Journal of Mass Spectrometry and Ion Processes
Volume	174
Issue number	1-3
DOIs	https://doi.org/10.1016/s0168-1176(97)00286-3
State	Published - 1998

Keywords

Cr(CO)6
Energy transfer
SAM surfaces

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10.1016/s0168-1176(97)00286-3

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title = "Simulations of energy transfer in Cr(CO)6+ surface-induced dissociation",

abstract = "Classical trajectories are used to simulate energy transfer in collisions of hyperthermal Cr(CO)6+ ions with a surface consisting of an n-hexyl thiolate [i.e. CH3(CH2)5S] monolayer self-assembled on clean Au{111}. The fraction of the ion's initial translational energy Ei, which transfers to internal vibrational/rotational degrees of freedom of the ion, slightly increases from 14 to 16% as Ei is increased from 10 to 30 eV. This energy transfer efficiency is consistent with qualitative estimates from simple kinematic models and from experiments utilizing thermometer ions. The energy transfer found in these simulations agrees with those from previous simulations of Ne and Si(CD3)3+ colliding with self-assembled monolayer (SAM) surfaces.",

keywords = "Cr(CO)6, Energy transfer, SAM surfaces",

author = "Bosio, {Sylvie B.M.} and Hase, {William L.}",

note = "Funding Information: This work was supported by the National Science Foundation. The authors wish to thank Dr. Pascal de Sainte Claire, Dr. Luke Hanley, David Schultz, and Sean Foradori for helpful discussions.",

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T1 - Simulations of energy transfer in Cr(CO)6+ surface-induced dissociation

AU - Bosio, Sylvie B.M.

AU - Hase, William L.

N1 - Funding Information: This work was supported by the National Science Foundation. The authors wish to thank Dr. Pascal de Sainte Claire, Dr. Luke Hanley, David Schultz, and Sean Foradori for helpful discussions.

PY - 1998

Y1 - 1998

N2 - Classical trajectories are used to simulate energy transfer in collisions of hyperthermal Cr(CO)6+ ions with a surface consisting of an n-hexyl thiolate [i.e. CH3(CH2)5S] monolayer self-assembled on clean Au{111}. The fraction of the ion's initial translational energy Ei, which transfers to internal vibrational/rotational degrees of freedom of the ion, slightly increases from 14 to 16% as Ei is increased from 10 to 30 eV. This energy transfer efficiency is consistent with qualitative estimates from simple kinematic models and from experiments utilizing thermometer ions. The energy transfer found in these simulations agrees with those from previous simulations of Ne and Si(CD3)3+ colliding with self-assembled monolayer (SAM) surfaces.

AB - Classical trajectories are used to simulate energy transfer in collisions of hyperthermal Cr(CO)6+ ions with a surface consisting of an n-hexyl thiolate [i.e. CH3(CH2)5S] monolayer self-assembled on clean Au{111}. The fraction of the ion's initial translational energy Ei, which transfers to internal vibrational/rotational degrees of freedom of the ion, slightly increases from 14 to 16% as Ei is increased from 10 to 30 eV. This energy transfer efficiency is consistent with qualitative estimates from simple kinematic models and from experiments utilizing thermometer ions. The energy transfer found in these simulations agrees with those from previous simulations of Ne and Si(CD3)3+ colliding with self-assembled monolayer (SAM) surfaces.

KW - Cr(CO)6

KW - Energy transfer

KW - SAM surfaces

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U2 - 10.1016/s0168-1176(97)00286-3

DO - 10.1016/s0168-1176(97)00286-3

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JO - International Journal of Mass Spectrometry and Ion Processes

JF - International Journal of Mass Spectrometry and Ion Processes

IS - 1-3

ER -

Simulations of energy transfer in Cr(CO)₆⁺ surface-induced dissociation

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