Diradical mechanism for the [2 + 2] cycloaddition of ethylene on Si(100) surface.
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.
Lu
Xin
X
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