Density functional theory (DFT) calculations were performed to investigate the effects of a carbon nanotube (CNT) on the properties of the fluorouracil (F-Uracil) anticancer drug. To achieve the purpose, a molecular model including both of F-Uracil and CNT molecules was created to represent the CNT@F-Uracil compound. The optimized parameters indicated that the new compound could […]
Density functional theory (DFT) based calculations have been performed to examine the relaxations of tautomers of 4–hydroxy–6–methylpyridin–2(1H)–one (MPO), as a representative of pyridinone derivatives, at the fullerene (C60) surfaces. Optimized molecular properties including energies, dipole moments and atomic scale quadrupole coupling constants (CQ) have been evaluated to investigate the structural and electronic properties of the […]
Successful synthesis of the stable metal-free two-dimensional polymer graphitic carbon-nitride with remarkable properties has made it as one of the most promising nanostructures in many novel nanodevices, especially photocatalytic ones. Understanding the mechanical properties of nanostructures is of crucial importance. Thus, this study employs density functional theory (DFT) to obtain the mechanical properties of graphene-like […]
Calix[8]arenes of conformational rigid were isolated. The NMR parameters of the structure of calix[8]arenes have been compared. The study of organic structures to form nanoporous materials is well-known in chemistry phenomena to find the crystal form of calix[8]arene as supramolecule. Investigated and compared hydrogen bonding, oxygen and nitrogen atoms effect on calix[8]arene and its complexes […]
In this paper, the thermoelectric properties of zigzag single-walled carbon nanotubes (SWCNT) and zigzag single-walled boron nitride nanotubes (SWBNNT) are investigated. For this purpose, the chirality is considered as (9, 0). The characteristics are computed at three arbitrary temperatures of 200K, 300K, and 500K. Results show the Seebeck coefficient of zigzag SWCNT increases by increasing […]
