Scanning tunnelling microscopy (STM) has been recently applied to study the dissociative electron attachment of small halogenated hydrocarbons (o- and p-dihalobenzenes) adsorbed on the Cu(110) surface. A unique feature of STM is the ability to track down a single reaction event giving access to an elementary chemical process at a fundamental level. However, the time resolution of STM experiment is not high enough to provide real-time dynamics, and a theoretical support is desirable. We develop a computational model of dissociative electron attachment to halogenated hydrocarbons physisorbed on Cu(110). The dissociation process involves non-adiabatic transitions between the initial anion-radical state of the molecule and states corresponding to the neutral molecule and an extra electron on different orbitals of the metallic continuum. As the halogenated hydrocarbons typically form metastable anions, we stabilize them by creating a core hole in a halogen pseudopotential. Periodic density functional calculations are employed to describe anionic and neutral molecular species located on a metallic slab representing the Cu(110) surface. The model allows us to estimate the lifetime of the anion-radical and complete the experimental characterization of the dissociation process.<br/>

Electron-induced reaction dynamics of halogenated hydrocarbons on the Cu(110) surface

251st National Meeting (2016)

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