caa a22 4500 605511047 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150601xx s 000 0 eng 10.1007/s00894-015-2649-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2649-6 The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis [Elektronische Daten] [A. Tapia, C. Villanueva, R. Peón-Escalante, R. Quintal, J. Medina, F. Peñuñuri, F. Avilés] Dedicated bond force constant and bulk modulus of C n fullerenes (n = 20, 28, 36, 50, 60) are computed using density functional theory (DFT). DFT predicts bond force constants of 611, 648, 675, 686, and 691N/m, for C20, C28, C36, C50, and C60, respectively, indicating that the bond force constant increases for larger fullerenes. The bulk modulus predicted by DFT increases with decreased fullerene diameter, from 0.874 TPa for C60 to 1.830 TPa for C20. The bond force constants predicted by DFT are then used as an input for finite element analysis (FEA) of the fullerenes, considered as spatial frames in structural models where the bond stiffness is represented by the DFT-computed bond force constant. In agreement with DFT, FEA predicts that smaller fullerenes are stiffer, and underestimates the bulk modulus with respect to DFT. The difference between the FEA and DFT predictions of the bulk modulus decreases as the size of the fullerene increases, from 20.9% difference for C20 to only 4% difference for C60. Thus, it is concluded that knowing the appropriate bond force constant, FEA can be used as a plausible approximation to model the elastic behavior of small fullerenes. Springer-Verlag Berlin Heidelberg, 2015 Bond force constant nationallicence Density functional theory nationallicence Elastic properties nationallicence Finite element analysis nationallicence Fullerenes nationallicence Tapia A. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Villanueva C. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Peón-Escalante R. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Quintal R. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Medina J. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Peñuñuri F. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Avilés F. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-10 1610-2940 21:6<1 2015 21 894 https://doi.org/10.1007/s00894-015-2649-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2649-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Tapia A. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Villanueva C. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Peón-Escalante R. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Quintal R. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Medina J. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Peñuñuri F. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 700 1- Avilés F. Facultad de Ingeniería, Universidad Autónoma de Yucatán, Av. Industrias no contaminantes por Periférico Norte, Cordemex, C.P. 97310, Mérida, Yucatán, Mexico aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/6(2015-06-01), 1-10 1610-2940 21:6<1 2015 21 894