화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.108, No.22, 7359-7362, 2004
Diradical mechanisms for the cycloaddition chemistry of ethylene on X(100) surfaces (X = C, Si, and Ge)
Systematic density functional cluster model calculations reveal that the [2 + 2] cycloadditions of ethylene on the (100) surfaces of group IV semiconductors (silicon, germanium, and diamond) follow diradical mechanisms. Details of the reaction pathways vary subtly with the bonding nature of the surface dimers, including their zwitterionicity, weakness of their pi-bond, and readiness to react as a diradical.