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01-12-2011 | Research Paper

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

Authors: Ernesto López-Chávez, Armando Cruz-Torres, Fray de Landa Castillo-Alvarado, Jaime Ortíz-López, Yésica A. Peña-Castañeda, José Manuel Martínez-Magadán

Published in: Journal of Nanoparticle Research | Issue 12/2011

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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.

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Title: Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study
Authors: Ernesto López-Chávez
Armando Cruz-Torres
Fray de Landa Castillo-Alvarado
Jaime Ortíz-López
Yésica A. Peña-Castañeda
José Manuel Martínez-Magadán
Publication date: 01-12-2011
Publisher: Springer Netherlands
Published in: Journal of Nanoparticle Research / Issue 12/2011
Print ISSN: 1388-0764
Electronic ISSN: 1572-896X
DOI: https://doi.org/10.1007/s11051-011-0572-z

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