TY - JOUR
T1 - Vibrational analysis and thermodynamic properties of C 120 nanotorus
T2 - A DFT study
AU - López-Chávez, Ernesto
AU - Cruz-Torres, Armando
AU - De Landa Castillo-Alvarado, Fray
AU - Ortíz-López, Jaime
AU - Peña-Castañeda, Yésica A.
AU - Martínez-Magadán, José Manuel
N1 - Funding Information:
Acknowledgments We gratefully acknowledge partial financial support provided by the Consejo Nacional de Ciencia y Tecnología (CONACyT) of México under grants No. 51735-R and 57262. The authors also wish to thank support from the Instituto de Ciencia y Tecnología del Distrito Federal of México. The collaborators of this article thank financial support provided to the project PIUTE10-32.
PY - 2011/12
Y1 - 2011/12
N2 - Density functional theory (DFT) computational methods are applied to a C 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 60 . Geometry and stability, Raman and IR vibrational analysis and thermodynamic properties have been reported and compared to the values obtained by other authors.
AB - Density functional theory (DFT) computational methods are applied to a C 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 60 . Geometry and stability, Raman and IR vibrational analysis and thermodynamic properties have been reported and compared to the values obtained by other authors.
KW - Density functional theory (DFT)
KW - Energetic
KW - Modeling and simulation
KW - Molecular simulations
KW - Thermodynamic properties
KW - Vibrational analysis
UR - http://www.scopus.com/inward/record.url?scp=84856943208&partnerID=8YFLogxK
U2 - 10.1007/s11051-011-0572-z
DO - 10.1007/s11051-011-0572-z
M3 - Artículo
SN - 1388-0764
VL - 13
SP - 6649
EP - 6659
JO - Journal of Nanoparticle Research
JF - Journal of Nanoparticle Research
IS - 12
ER -