Vibrational analysis and thermodynamic properties of C^sub 120^ nanotorus: a DFT study

Density functional theory (DFT) computational methods are applied to a C^sub 120^ carbon nanotorus studied as an isolated molecular species, using the functional GGA PW91. This toroidal form of carbon contains five fold, six fold, and sevenfold rings. The calculated cohesive energy of the nanotorus, indicates that the ground state of this structure is energetically more stable than that of fullerene C^sub 60^. Geometry and stability, Raman and IR vibrational analysis and thermodynamic properties have been reported and compared to the values obtained by other authors.[PUBLICATION ABSTRACT]