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Theoretical Study of Cycloaddition Reactions of C60 on the Si(100)-2×1 Surface
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  • Theoretical Study of Cycloaddition Reactions of C60 on the Si(100)-2×1 Surface
  • Theoretical Study of Cycloaddition Reactions of C60 on the Si(100)-2×1 Surface
저자명
Rashid. Mohammad Harun Or,Lim. Chul-Tack,Choi. Cheol-Ho
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2010년|31권 6호|pp.1681-1688 (8 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

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.