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Citation: YAN Hui, YUAN Shi-Ling, LIU Cheng-Bu. Radical Chain Reaction of Alkene Molecule on H-terminated Si(100)-2×1 Surface[J]. Acta Physico-Chimica Sinica, ;2008, 24(01): 8-12. doi: 10.3866/PKU.WHXB20080102 shu

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

1.
Institute of Theoretical Chemistry, Shandong University, Jinan 250100, P. R. China

Received Date: 13 August 2007
Available Online: 15 November 2007

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.
- Ab initio molecular dynamic; H-terminated; Radical initiated chain reaction; H-abstraction
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