A density functional study of C1-C4 alkyl adsorption on Cu(111).

@article{Montemore2012ADF,
  title={A density functional study of C1-C4 alkyl adsorption on Cu(111).},
  author={Matthew M Montemore and J. W. Medlin},
  journal={The Journal of chemical physics},
  year={2012},
  volume={136 20},
  pages={
          204710
        }
}
  • Matthew M Montemore, J. W. Medlin
  • Published 2012
  • Chemistry, Medicine
  • The Journal of chemical physics
  • To better understand the nature of alkyl intermediates often invoked in reactions involving hydrocarbon reactants and products, the adsorption of linear and branched C(1)-C(4) alkyls on Cu(111) at 1/4 ML and 1/9 ML coverages was studied using density functional theory. The adsorption energy and site preference are found to be coverage-dependent, and both direct alkyl-alkyl interactions and changes in the Cu electronic structure play a role in these trends. It was found that methyl strongly… CONTINUE READING
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