Corpus ID: 119077000

Orbital-Specific Modeling of CO Chemisorption

@article{Mason2006OrbitalSpecificMO,
  title={Orbital-Specific Modeling of CO Chemisorption},
  author={Sara E Mason and Ilya Grinberg and Andrew M. Rappe},
  journal={arXiv: Materials Science},
  year={2006}
}
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… Expand

References

Electronic Structure of Materials
The diatomic molecule from the finite to the infinite into two and three dimensions band gaps - origins and consequences s-p bonding - a case study in silicon free electron theory properties of freeExpand