Acta Phys. -Chim. Sin. ›› 2008, Vol. 24 ›› Issue (01): 8-12.doi: 10.3866/PKU.WHXB20080102

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Radical Chain Reaction of Alkene Molecule on H-terminated Si(100)-2×1 Surface

YAN Hui; YUAN Shi-Ling; LIU Cheng-Bu   

  1. Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China
  • Received:2007-08-13 Revised:2007-09-20 Published:2008-01-05
  • Contact: YUAN Shi-Ling

Abstract: The density functional theory and ab initio molecular dynamic method were applied on the radical initiated chain reaction of unsaturated 1-alkene molecules on H-terminated Si(100)-2×1 surface. The results showed that the crucial step of the surface chain reaction, namely, the abstraction of a H atom from a nearby surface hydride unit, had a somewhat smaller activation energy from the nearest silicon site than that from the next nearest silicon site. Ab initio molecular dynamics showed that the H-abstraction on Si(100)-2×1 surface bound organic group with a carbon-centered radical was very easy to be obtained from the transition state, and a new silicon dangling bond was produced to lead to a surface chain reaction.

Key words: Ab initio molecular dynamic, H-terminated, Radical initiated chain reaction, H-abstraction


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