The adsorption and dissociation of chlorobenzene on Si(100) surface was modeled using density functional theory. A double dimer cluster was used to represent the (100) face of silicon. Initial adsorption occurs by breaking one double bond on the phenyl ring and forming two new carbon-silicon bonds with the dimer cluster. For further dissociation to occur, the system must undergo a spin crossing process from the singlet electronic configuration to a higher energy triplet state. After this spin crossing event, the carbon-chorine bond is broken and a new silicon-chlorine bond is formed. This cleavage is followed by an additional cleavage of the bond between one of the two carbons attaching the ring to the silicon dimer. This restores the aromaticity of the phenyl ring, and results in a lower energy product. The final product is a dissociation product with chlorine and a phenyl ring attached directly to the (100) surface of silicon.

Dissociation of chlorobenzene on a double dimer cluster model of Si(100) surface

247th National Meeting (2014)

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