title: Diradical mechanism for the [2 + 2] cycloaddition of ethylene on Si(100) surface.
abstract: Density functional cluster model calculations have been performed to explore the reaction mechanism for the adsorption of ethylene on Si(100). It is shown that the [2 + 2] cycloaddition of ethylene on a Si=Si dimer of Si (100) surface follows a diradical mechanism, via a pi-complex precursor and a singlet diradical intermediate, and the rate-determining step for the overall reaction is the formation of the diradical intermediate.
authors.affiliation: State Key Laboratory for Physical Chemistry of Solid Surface and Center for Theoretical Chemistry, Department of Chemistry, Xiamen University, Xiamen 361005, China. xinlu@xmu.edu.cn
authors.forename: Xin
authors.initials: X
authors.lastname: Lu