@article{bibcite_1016,
  author = {Alexandra B. Santos-Putungan and Nata{\v s}a Stoji{\'c} and Nadia Binggeli and Francis N. C. Paraan},
  title = {Strong chemisorption of CO$_{2}$ on B$_{1}$$_{0}${\textendash}B$_{1}$$_{3}$ planar-type clusters},
  abstract = {<p>An ab initio density functional study was performed investigating the adsorption of CO$_{2}$ on neutral boron Bₙ (n = 10{\textendash}13) clusters that are characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found large chemisorption binding energies, reaching 1.6 eV between CO$_{2}$ and B$_{1}$$_{2}$, with the adsorbed molecule oriented in the plane of the cluster and adsorbed along the cluster edge. A configuration with chemisorbed dissociated CO$_{2}$ molecule also exists for B$_{1}$$_{1}$ and B$_{1}$$_{3}$ clusters. The strong adsorption is due to the bending of the CO$_{2}$ molecule, which provides energetically accessible fully in-plane frontier molecular orbitals matching the edge states of the clusters. At the same time, the intrinsic dipole moment of a bent CO$_{2}$ molecule facilitates the transfer of excess electronic charge from the cluster edges to the molecule.</p>},
  year = {2019},
  journal = {J. Phys. Condens. Matter},
  volume = {31},
  pages = {145504},
  url = {https://doi.org/10.1088/1361-648x/aafebd},
  doi = {10.1088/1361-648x/aafebd},
  note = {https://arxiv.org/abs/1901.07214},
}