Theoretical study of n -alkane adsorption on metal surfaces

@inproceedings{Morikawa2004TheoreticalSO,
  title={Theoretical study of n -alkane adsorption on metal surfaces},
  author={Yoshitada Morikawa and Hisao Ishii and Kazuhiko Seki},
  year={2004}
}
The interaction between n-alkane and metal surfaces has been studied by means of density-functional theoretical calculations within a generalized gradient approximation (GGA). We demonstrate that although the GGA cannot reproduce the physisorption energy well, our calculations can reproduce the experimentally observed work-function change and softening of the CH stretching mode reasonably well. We also show that the most significant factor determining their dependence on metal substrates is the… CONTINUE READING

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