Adsorption energies of molecular oxygen on Au clusters.


The adsorption properties of O(2) molecules on anionic, cationic, and neutral Au(n) clusters (n=1-6) are studied using the density functional theory (DFT) with the generalized gradient approximation (GGA), and with the hybrid functional. The results show that the GGA calculations with the PW91 functional systemically overestimate the adsorption energy by 0… (More)


Cite this paper

@article{Ding2004AdsorptionEO, title={Adsorption energies of molecular oxygen on Au clusters.}, author={Xunlei Ding and Zhenyu Li and Jinlong Yang and Jianguo Hou and Qingshi Zhu}, journal={The Journal of chemical physics}, year={2004}, volume={120 20}, pages={9594-600} }