Nanomaterials: Reality and computational modelling

A problem of computer modelling of real nanomaterials is considered. An algorithmic approach based on nanomaterial classification and particular properties of every classification mode, including recently observed technological polymorphism, is suggested. The concept is put in practice using the DYQUAMOD program system, based on semi-empirical quantum-chemical methods, which allows the study of structure and vibrational spectra of nano-sized objects. The computing facilities are demonstrated by a few examples concerning some technologically important materials. © 1995.