Theoretical modeling of steric effect in electron-induced desorption: CH3Br/O/Ru(001)

Solvejg Jørgensen; Faina Dubnikova; Ronnie Kosloff; Yehuda Zeiri; Yigal Lilach; Micha Asscher

doi:10.1021/jp0477497

Theoretical modeling of steric effect in electron-induced desorption: CH₃Br/O/Ru(001)

Solvejg Jørgensen^*, Faina Dubnikova, Ronnie Kosloff, Yehuda Zeiri, Yigal Lilach, Micha Asscher

^*Corresponding author for this work

Institute of Chemistry

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

7 Scopus citations

Abstract

A theoretical model is presented to examine recently reported steric effects in electron-adsorbate interactions. The model is based on a short-lived anionic excited state formed by vertical photoelectron transition. An initial wave packet propagates on the excited-state potential and is quenched back to the ground state after a short residence time. The acquired momentum is the origin for desorption and dissociation. It is shown by quantum time-dependent modeling of the process that the orientation of the molecule has a profound effect on the kinematics of the photodesorption. The Br-up configuration is calculated to have a much larger desorption cross section. It is predicted that the adsorbed molecule tilt angle with respect to the surface normal is larger for the Br-up configuration.

Original language	English
Pages (from-to)	14056-14061
Number of pages	6
Journal	Journal of Physical Chemistry B
Volume	108
Issue number	37
DOIs	https://doi.org/10.1021/jp0477497
State	Published - 16 Sep 2004

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abstract = "A theoretical model is presented to examine recently reported steric effects in electron-adsorbate interactions. The model is based on a short-lived anionic excited state formed by vertical photoelectron transition. An initial wave packet propagates on the excited-state potential and is quenched back to the ground state after a short residence time. The acquired momentum is the origin for desorption and dissociation. It is shown by quantum time-dependent modeling of the process that the orientation of the molecule has a profound effect on the kinematics of the photodesorption. The Br-up configuration is calculated to have a much larger desorption cross section. It is predicted that the adsorbed molecule tilt angle with respect to the surface normal is larger for the Br-up configuration.",

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AU - Jørgensen, Solvejg

AU - Dubnikova, Faina

AU - Kosloff, Ronnie

AU - Zeiri, Yehuda

AU - Lilach, Yigal

AU - Asscher, Micha

PY - 2004/9/16

Y1 - 2004/9/16

N2 - A theoretical model is presented to examine recently reported steric effects in electron-adsorbate interactions. The model is based on a short-lived anionic excited state formed by vertical photoelectron transition. An initial wave packet propagates on the excited-state potential and is quenched back to the ground state after a short residence time. The acquired momentum is the origin for desorption and dissociation. It is shown by quantum time-dependent modeling of the process that the orientation of the molecule has a profound effect on the kinematics of the photodesorption. The Br-up configuration is calculated to have a much larger desorption cross section. It is predicted that the adsorbed molecule tilt angle with respect to the surface normal is larger for the Br-up configuration.

AB - A theoretical model is presented to examine recently reported steric effects in electron-adsorbate interactions. The model is based on a short-lived anionic excited state formed by vertical photoelectron transition. An initial wave packet propagates on the excited-state potential and is quenched back to the ground state after a short residence time. The acquired momentum is the origin for desorption and dissociation. It is shown by quantum time-dependent modeling of the process that the orientation of the molecule has a profound effect on the kinematics of the photodesorption. The Br-up configuration is calculated to have a much larger desorption cross section. It is predicted that the adsorbed molecule tilt angle with respect to the surface normal is larger for the Br-up configuration.

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Theoretical modeling of steric effect in electron-induced desorption: CH₃Br/O/Ru(001)

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