This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.

This book deals with the theoretical and computational simulation of monoperiodic nanostructures for different classes of inorganic substances. These simulations are related to their synthesis and experimental studies. A theoretical formalism is developed to describe 1D nanostructures with symmetric shapes and morphologies. Three types of models are considered for this aim: (i) nanotubes (rolled from 2D nanolayers and described within the formalism of line symmetry groups); (ii) nanoribbons (obtained from 2D nanolayers by their cutting along the chosen direction of translation); (iii) nanowires (obtained from 3D lattice by its sectioning along the crystalline planes parallel to the chosen direction of translation). Quantum chemistry ab-initio methods applied for LCAO calculations on electronic and vibrational properties of 1D nanostructures are thoroughly described. Understanding of theoretical aspects presented here enlarges the possibilities for synthesis of monoperiodic nanostructures with predictable morphology and better interpretation of their properties.

This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.