López-Chávez, Ernesto and Cruz-Torres, Armando and Landa Castillo-Alvarado, Fray and Ortíz-López, Jaime and Peña-Castañeda, Yésica A. and Martínez-Magadán, José Manuel (2011) Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study. Journal of Nanoparticle Research, 13 (12). pp. 6649-6659.
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Density functional theory (DFT) computational methods are applied to a C120 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 C60. Geometry and stability, Raman and IR vibrational analysis and thermodynamic properties have been reported and compared to the values obtained by other authors.
|Deposited By:||Prof. Alexey Ivanov|
|Deposited On:||05 Jan 2012 09:29|
|Last Modified:||05 Jan 2012 09:42|
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