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http://dx.doi.org/10.5012/bkcs.2010.31.6.1681

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

Rashid, Mohammad Harun Or (Department of Chemistry, Kyungpook National University)
Lim, Chul-Tack (Department of Chemistry, Kyungpook National University)
Choi, Cheol-Ho (Department of Chemistry, Kyungpook National University)
Publication Information
Bulletin of the Korean Chemical Society / v.31, no.6, 2010 , pp. 1681-1688 More about this Journal
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.
Keywords
On-dimer; Inter-dimer; Cycloaddition; SIMOMM; Isomerization;
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