| Summary: | In this work, a theoretical investigation of the effects caused by the doping of C<sub>20</sub> with silicon (Si) atom as well as the adsorption of CO, CO<sub>2</sub> and N<sub>2</sub> gases to C<sub>20</sub> and C<sub>19</sub>Si fullerenes was carried out. In concordance with previous studies, it was found that the choice of the doping site can control the structural, electronic, and energetic characteristics of the C<sub>19</sub>Si system. The ability of C<sub>20</sub> and C<sub>19</sub>Si to adsorb CO, CO<sub>2</sub> and N<sub>2</sub> gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C<sub>19</sub>Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C<sub>19</sub>Si is highly selective with respect to CO adsorption. Upon the increase of the electric field intensity the adsorption energy was magnified correspondingly and that the interaction between CO and C<sub>19</sub>Si changes in nature from a physical adsorption to a partial covalent character interaction.
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