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Chinese Journal of High Pressure Physics  > 1995  >  9(1): 49-52 .
LIU Bo, QIAN Xing-Zhong, DAI Zhen-Wen, PAN Shou-Fu. Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface[J]. Chinese Journal of High Pressure Physics, 1995, 9(1): 49-52 . doi: 10.11858/gywlxb.1995.01.008
Citation: LIU Bo, QIAN Xing-Zhong, DAI Zhen-Wen, PAN Shou-Fu. Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface[J]. Chinese Journal of High Pressure Physics, 1995, 9(1): 49-52 . doi: 10.11858/gywlxb.1995.01.008
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Effects of the Cluster Model for Diamond (111) Plane on the Interactive Potential between Methyl and the Surface

doi: 10.11858/gywlxb.1995.01.008

  • Institute of Atonic and Molecular Physics, Jilin University, Changchun 130023, China

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  • Corresponding author: LIU Bo
  • Received Date: 04 Jan 1994
  • Rev Recd Date: 22 Mar 1994
  • Publish Date: 05 Mar 1995
    Abstract
  • The effects of the cluster model for diamond (111) plane on the interactive potential between methyl and the surface were investigated theoretically and computationally. We concluded that a small cluster model with fewer layers is nearly as reasonable as a larger one with more layers, the error in reactive energy is about 20 kJ/mol. A rule to find out more reasonable cluster model was also given.

     

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