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Functionalization of diamond (001)‐2 × 1 surface by cycloaddition of 1,3‐cyclohexadiene: A theoretical study
Author(s) -
Zhang Laibin,
Wang Hongming,
Wang Meishan,
Yang Chuanlu
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22311
Subject(s) - cycloaddition , diamond , density functional theory , surface modification , chemistry , potential energy surface , activation barrier , computational chemistry , surface (topology) , product (mathematics) , crystallography , molecule , organic chemistry , catalysis , geometry , mathematics
Abstract Density functional theory calculations have been used to study [4 + 2] and [2 + 2] cycloaddition reaction between 1,3‐cyclohexadiene and diamond (001)‐2 × 1 surface. The calculations revealed four possible reaction pathways for 1,3‐cyclohexadiene with the surface dimmers of diamond. Full geometry‐optimized structures were obtained for all products, including intradimer and interdimer reaction products. These results were analyzed both in terms of the total energy values and the detailed optimized geometries. We found that the intradimer [4 + 2] product is energetically favored over the other products, and the barrier to intradimer [4 + 2] addition is lower than the other additions, so the intradimer [4 + 2] product is expected to be the dominant product on the surface. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010