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Е. А. Андреев
«Новый метод моделирования геометрии наноструктур»
199–212 (2014)

PACS numbers: 61.43.Bn, 61.46.+w, 61.48.-c, 61.50.Ah, 61.50.Ks, 71.15.Mb, 81.05.Zx

A new method for predicting and recovery of the geometric relationships between atoms in arbitrary atomic ensembles is proposed. The basic idea of the method is based on the hypothesis that surfaces of zero gradient of the electron density calculated using quantum-chemical methods most adequately describe the ‘shape of the atom’ in condensed matter and can be approximated by convex polyhedrons of certain topology with sufficient accuracy. Continuous space filling with a set of Voronoi–Dirichlet-type primitive polyhedrons (atomic domain) found using a phenomenological method enables to restore correctly arbitrary three-dimensional structure of molecules, nanostructures, metal lattices. Filling of the near-surface areas by the polyhedrons of the same basic set gives a chance to predict the character of interaction between arbitrary atomic ensembles.