Orbital-Specific Modeling of CO Chemisorption
| dc.creator | Mason, Sara E. | |
| dc.creator | Grinberg, Ilya | |
| dc.creator | Rappe, Andrew M. | |
| dc.date | 2006-03-09 | |
| dc.date.accessioned | 2026-07-07T07:02:18Z | |
| dc.date.available | 2026-07-07T07:02:18Z | |
| dc.description | We demonstrate that variations in molecular chemisorption energy on different metals, different surface terminations, and different strain conditions can be accounted for by orbital-specific changes in the substrate electronic structure. Our density functional theory data set, spanning three metals, two surface terminations, and five strain states, is fit to a single model based on tight binding. A crucial aspect of the model is decomposition of the $d$-band into contributions from the five $d$ atomic orbitals. This provides a representation of the energy levels of the substrate that are directly relevant to the chemisorption bond, leading to accurate prediction of chemisorption trends. | |
| dc.description | 12 pages, 3 Figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0603275 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0603275 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/108557 | |
| dc.subject | Materials Science | |
| dc.title | Orbital-Specific Modeling of CO Chemisorption | |
| dc.type | text |