Abstract
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.
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