Estudo teórico sobre armazenagem e estabilidade de gases em nanoestruturas de Carbono

Abstract

The current study of carbon nanostructures, among which we can cite the buckyballs and carbon nanotubes, have generated a great interest in theoretical and experimental researchers due to the application of chemical and physical properties of these structures. Among these is the ability to encapsulate different chemicals inside, especially gases under specific conditions of reaction temperature, pressure and speed rating. This work analyzed the stability of carbon nanostructures like buckyballs, as the storage of gases. We used a theoretical-computational level PM3 (Parametric Method 3). For that we used a set of Quad Core processors with computational package GAUSSIAN existing at the Laboratory of Theoretical and Computational Chemistry in UFAM. The structures of buckyballs analyzed with gas molecules inserted (H2O, CO2, O2 and N2) showed different stabilities against the maximum storage of gases: C60@9H2O, C60@4CO2, C60@5O2 and C60@4N2; C70@6H2O, C70@3CO2, C70@6O2 and C70@7N2; C78@10H2O, C78@6CO2, C78@8O2 and C78@7N2; C80@14H2O, C80@5CO2, C80@8O2 and C80@10N2; C82@9H2O, C82@5CO2, C82@7O2 and C82@9N2. These results show the maximum storage of buckyballs analyzed in relation to the gases mentioned and these may be used as models for possible gas storage systems.