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

Research output: Contribution to journalArticlepeer-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 languageEnglish
Pages (from-to)14056-14061
Number of pages6
JournalJournal of Physical Chemistry B
Volume108
Issue number37
DOIs
StatePublished - 16 Sep 2004
Externally publishedYes

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