Corpus ID: 119077000

Orbital-Specific Modeling of CO Chemisorption

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


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