| Autor: |
Lemos Silva RA; Institute of Physics, University of Brasília, Brasília 70919-970, Brazil., Scalabrini Machado DF; Laboratório de Modelagem de Sistemas Complexos (LMSC), Instituto de Química, Universidade de Brasília, Brasília 70919-970, Brazil., Nunes Rodrigues NM; Grupo de Química Teórica e Estrutural de Anápolis, Campus de Ciências Exatas de Anápolis, Universidade Estadual de Goiás, Anápolis 75132-903, Brazil., de Oliveira HCB; Laboratório de Estrutura Eletrônica e Dinâmica Molecular (LEEDMOL), Instituto de Química, Universidade Federal de Goiás, Goiânia 74001-970, Brazil., Ribeiro L; Grupo de Química Teórica e Estrutural de Anápolis, Campus de Ciências Exatas de Anápolis, Universidade Estadual de Goiás, Anápolis 75132-903, Brazil., da Silva Filho DA; Institute of Physics, University of Brasília, Brasília 70919-970, Brazil. |
| Abstrakt: |
In this work, a theoretical investigation of the effects caused by the doping of C 20 with silicon (Si) atom as well as the adsorption of CO, CO 2 and N 2 gases to C 20 and C 19 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 19 Si system. The ability of C 20 and C 19 Si to adsorb CO, CO 2 and N 2 gas molecules was evaluated. In order to modulate the process of adsorption of these chemical species to C 19 Si, an externally oriented electric field was included in the theoretical calculations. It was observed that C 19 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 19 Si changes in nature from a physical adsorption to a partial covalent character interaction. |
