Estudios teóricos de nanoestructuras de carbono toroidales

Abstract

Given the spatial geometry of the carbon nanotoro, their physical and chemical properties were calculated throuht the Theory of Density Functional, using the functional PW91 GGa, the molecule is assumed to be as an isolated molecular species. The toroidal structure is composed of pentagonal, hexagonal and heptagonal rings. Within its structure we find that most distortion on the bonds were found inside of the molecule, making sense of negative Fukui’s indices. The chemical reactivity of the nanotoro was measured by global indicators such as chemical potential and chemical hardness. The electron affinity and ionization potential served to determine their electrochemical. Fukui’s indices were calculated to determine the stability of the molecule through the electrophilicity index. Due to the high symmetry of the toroidal structure, we obtained only 33 Raman vibrational modes and 26 IR active modes. The magnitud of vibrational frecuency determine the implication at the molecule. Thermodynamic properties as entropy, enthalpy, heat capacity and free energy were analyzed and compared with other results.