NANOMATERIALS - REALITY AND COMPUTATIONAL MODELING

A problem of computer modelling of real nanomaterials is considered. A n algorithmic approach based on nanomaterial classification and partic ular properties of every classification mode, including recently obser ved technological polymorphism, is suggested. The concept is put in pr actice using the DYQUAMOD program system, based on semi-empirical quan tum-chemical methods, which allows the study of structure and vibratio nal spectra of nano-sized objects. The computing facilities are demons trated by a few examples concerning some technologically important mat erials.