Theoretical study of molecular nitrogen adsorption on Au clusters

  title={Theoretical study of molecular nitrogen adsorption on Au clusters},
  author={Xiurong Zhang and Xunlei Ding and Qiang Fu and Jinlong Yang},
  • Xiurong Zhang, Xunlei Ding, +1 author Jinlong Yang
  • Published 2005
  • Chemistry
  • Abstract The adsorption properties of nitrogen molecule on anionic, cationic, and neutral Au n clusters ( n =1–6) are studied using the density functional theory with the generalized gradient approximation, and with the hybrid functional. Our results show that cationic and some of the neutral Au clusters ( n =2–4) can adsorb N 2 molecule, and anionic clusters cannot. The adsorption energies of N 2 on those Au clusters are around 0.2–0.9 eV at B3LYP level, which indicates that the adsorption may… CONTINUE READING

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