Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorptio...Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configu- ration of Cu4 cluster, respectively. The adsorption energies of the two structures were also calculated. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu4 cluster on Cr2O3 （0001） surface. Moreover, it was observed that the Cu4 cluster showed the definite stable adsorption sites on Cr2O3 （0001） surface, namely 3-fold O sites. During the adsorption process of Cu4 cluster onto Cr2O3 （0001） surface, the Cu4 cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu4 cluster and Cr2O3 （0001） surface would bond in the form of local polarization to enhance the stability of adsorption configuration.展开更多
文摘Using DFT method, the stable adsorption configurations of Cu4 cluster on Cr2O3 （0001） surface were investi- gated. The regular tetrahedron structure and the planar structures were considered as the initial adsorption configu- ration of Cu4 cluster, respectively. The adsorption energies of the two structures were also calculated. The simulation result indicated that the adsorption energy of the regular tetrahedron structure was higher than that of the planar structure, and thus the regular tetrahedron structure was confirmed to be the stable adsorption configuration for Cu4 cluster on Cr2O3 （0001） surface. Moreover, it was observed that the Cu4 cluster showed the definite stable adsorption sites on Cr2O3 （0001） surface, namely 3-fold O sites. During the adsorption process of Cu4 cluster onto Cr2O3 （0001） surface, the Cu4 cluster could bond with more Cr or O atoms on the surface, and the apparent charge transfer also occurred correspondingly. Meanwhile, the Cu4 cluster and Cr2O3 （0001） surface would bond in the form of local polarization to enhance the stability of adsorption configuration.
