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应用密度泛函理论(DFT)和从头计算分子动力学方法(abinitioMD)研究了不饱和烯烃在氢终止的Si(100)-2×1表面的自由基链反应.计算表明,自由基链反应中重要的一步是烷烃链自由基的氢抽提过程,硅表面上邻近位置(the nearest neighbor,NN)的氢抽提比次邻近位置(thenext-nearest neighbor,NNN)的氢抽提有一稍低的能垒.从头算分子动力学显示,过渡态的烷烃自由基与氢终止Si(100)-2×1表面上的氢原子能够很容易形成C—H键,完成一个氢抽提过程,同时在硅表面产生下一个孤电子,继续引发链反应.
The free-radical chain reaction of unsaturated alkenes on hydrogen-terminated Si (100) -2 × 1 surfaces was investigated by using density functional theory (DFT) and ab initio MD methods. The calculations show that the free radical chain reaction An important step is the hydrogen extraction of alkane chain free radicals. Hydrogen extraction from the nearest neighbor (NNN) of the nearest neighbor (NN) has a slightly lower The ab initio molecular dynamics shows that the paraffin radicals in the transition state and the hydrogen terminated hydrogen atoms on the Si (100) -2 × 1 surface can easily form C-H bonds to complete a hydrogen extraction process while Silicon surface to produce the next lone electron, continue to trigger chain reaction.