| AVS 54th International Symposium | |
| Surface Science | Tuesday Sessions |
| Session SS-TuP |
| Session: | Surface Science Poster Session |
| Presenter: | C.Y. Fong, University of California at Davis |
| Authors: | C.Y. Fong, University of California at Davis M.C. Qian, University of California at Davis X.D. Zhu, University of California at Davis L.H. Yang, Lawrence Livermore National Laboratory S. Dag, Oak Ridge National Laboratory |
| Correspondent: | Click to Email |
We determined the binding characteristics of a Xe adatom on Nb (110) using density functional theory within the local density approximation. The on-top site is the most favorable for adsorption with a binding energy of 271 meV. Although the preference for the on-top site is the same as on the (111) surface of Pt and a number of other fcc metals, there is a discernable charge accumulation showing a weak covalency between Xe and its nearest-neighboring Nb atom. Compared to the Xe on Pt case, the differences are manifested by (i) the hybridization of Xe p-state with nearly half-filled Nb d-states causes the energy levels of Xe p-states to shift downward by 1.2 eV with the pz-state splitting off from the px- and py-states, and (ii) the shifted Xe p-states have relatively narrow bandwidths due to the off-resonant condition between the p-states of an isolated Xe and the Nb d-states. They can be attributed to the less than half filled d shell of the Nb atom inducing stronger hybridization with the p-states of the Xe atom. †Work done at Lawrence Livermore National Laboratory under the auspices of the US Department of Energy under Contract No. W-7405-Eng-48.