Role of radicals in the reaction of oxygen difluoride with monohydrogenated silicon.

Phys Chem Chem Phys

Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.

Published: January 2025

We present first-principles molecular dynamics simulations of oxygen difluoride impinging upon the monohydrogenated Si{001}(2 × 1) surface. Adsorption occurred in fewer than 10% of our computed trajectories, but in each reactive case the initial step involved partial dissociation to yield an adsorbed fluorine atom and a free oxygen monofluoride radical. In one trajectory, the adsorbed fluorine atom displaced a hydrogen atom into an unusual Si-H-Si bridge position, consistent with three-centre two-electron bonding. In another, a Si-Si-F motif was created, consistent with three-centre four-electron bonding. Depending upon its recoil direction, the ubiquitous monofluoride species either migrated across the surface before itself reacting to form a Si-O-Si bridge and a second adsorbed fluorine atom, or desorbed intact as a gas-phase radical.

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http://dx.doi.org/10.1039/d4cp03375bDOI Listing

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