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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 6
BKCSDE 31(6)
June 20, 2010

Title	Theoretical Study of Cycloaddition Reactions of C₆₀ on the Si(100)-2×1 Surface
Author	Mohammad Harun Or Rashid, Chultack Lim, Cheol Ho Choi*
Keywords	On-dimer, Inter-dimer, Cycloaddition, SIMOMM, Isomerization
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.
Page	1681 - 1688
Full Text	PDF

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