Vibrational analysis and thermodynamic properties of C120 nanotorus: a DFT study
Source abstract
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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Research context
OpenAlex topics: Fullerene Chemistry and Applications · Carbon Nanotubes in Composites · Boron and Carbon Nanomaterials Research
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