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Strong chemisorption of CO<sub>2</sub> on B<sub>10</sub>-B<sub>13</sub> planar-type clusters.

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

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