A model of OC20 fullerene-oxide (FO) was investigated in this work for adsorbing the ammonia (NH3) substance by the hypothesis of formations of bimolecular complexes of the two substances. To affirm such hypothesis, the models of singular NH3 and FO were optimized to reach the minimized energy structures and all possibilities of their interactions configurations were examined. As a consequence, three NH3@FO bimolecular complex models were obtained for reaching the point of complex formations. Details of interactions indicated both direct and indirect contributions of the oxidized region of FO to interactions with both H and N atomic sites of NH3. In this regard, CPLX3 with two types of H. . . O and N. . . C interactions was seen to be at the highest strength of adsorption and complex formation in comparison with CPLX1 and CPLX2 models including only one interaction of each of H. . . O and N. . . C type, respectively. Moreover, the obtained electronic molecular orbital features revealed the sensor function of FO material versus the NH3 substance. As a consequence, the hypothesis of NH3@FO complexes formation was affirmed with two proposed functions of removal and detection for the investigated FO material. All results of this work were obtained by details through performing density functional theory (DFT) calculations.
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