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Abstract: Computer modeling of formation of the one-dimensional and three-dimensionalmonatomic nanostructures by the method of atom-atom potentials was done. Thearrangement of atoms was defined on the basis of the energy minimum. Ourcalculations have shown that the distance between the nearest atoms depends onnumber of atoms, thus atoms on boundary of grains of nanoparticles have moreloose packing than in the volume. In three-dimensional nanostructures atreduction of their sizes increase of the disorder of atoms on positions isobserved. Examination of model nanostructures constructed of bi-atomicmolecules was also carried out. It is shown that distance between the nearestmolecules and their orientation depend on number of molecules surrounding them.Molecules on boundary of grains of nanoparticles have more friable packing thanin the volume. As in the linear chain, and three-dimensional nanostructuresconstructed of bi-atomic molecules, not only the disorder on positions ofmolecules depending on the sizes of nanoparticles, but also the orientationdisorder is observed. At increase of the sizes of nanostructures the lattice involume becomes more ordered than on boundaries of nanoparticles grains.



Author: M.A. Korshunov

Source: https://arxiv.org/







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