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Strong chemisorption of CO<sub>2</sub> on B<sub>10</sub>-B<sub>13</sub> planar-type clusters.
An <i>ab initio</i> density functional study was performed investigating the adsorption of CO<sub>2</sub> on the neutral boron B<i><sub>n</sub></i> (<i>n</i> = 10-13) clusters, characterized by planar and quasiplanar ground-state atomic structures. For all four clusters, we found strong chemisorption energy of CO<sub>2</sub> reaching 1.6 eV for B<sub>12</sub> at the cluster edge sites with the adsorbed molecule in the plane of the cluster. A configuration with chemisorbed dissociated CO<sub>2</sub> molecule also exists for B<sub>11</sub> and B<sub>13</sub> clusters. The strong adsorption is due to the bending of the CO<sub>2</sub> 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<sub>2</sub> molecule facilitates the transfer of excess electronic charge from the cluster edges to the molecule.
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