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Korean Chemical Society (대한화학회)
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Theoretical Study of Cycloaddition Reactions of C60 on the Si(100)-2×1 Surface

  • Received : 2010.02.19
  • Accepted : 2010.04.08
  • Published : 2010.06.20
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Abstract

Density functional theory was adopted to study the various surface products and their reaction channels focusing on the on-dimer configuration which has not been suggested before. Energetic results show that the most stable on-dimer configuration is the 6,6-[2+2] structure which resembles the typical [2+2] cycloaddition product. The 6,6-[2+2] product is also more stable than any other possible surface structures of inter-dimer configuration further suggesting its existence. Potential energy surface scan along various possible initial surface reactions show that some of the possible on-dimer surface products require virtually no reaction barrier indicating that initial population of on-dimer surface products is thermodynamically determined. Various surface isomerization reaction channels exist further facilitating thermal redistribution of the initial surface products.

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References

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