Nano Archive

Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study

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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Abstract

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.

Item Type:Article
ID Code:11462
Deposited By:Prof. Alexey Ivanov
Deposited On:05 Jan 2012 09:29
Last Modified:05 Jan 2012 09:42

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