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