© 2015

Theoretical Modeling of Inorganic Nanostructures

Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires


Part of the NanoScience and Technology book series (NANO)

Table of contents

  1. Front Matter
    Pages i-xiv
  2. Theory

    1. Front Matter
      Pages 1-1
    2. R. A. Evarestov
      Pages 3-8
  3. Applications

    1. Front Matter
      Pages 215-215
    2. R. A. Evarestov
      Pages 217-251
    3. R. A. Evarestov
      Pages 253-346
    4. R. A. Evarestov
      Pages 347-427
    5. R. A. Evarestov
      Pages 429-543
    6. R. A. Evarestov
      Pages 545-610
    7. R. A. Evarestov
      Pages 611-651
  4. Back Matter
    Pages 653-672

About this book


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.


LCAO methods of calculations classification of 1D inorganic nanostructures dynamic properties of 1D inorganic nanostructures elctronic properties of 1D inorganic nanostructures nanotechnology simulation and modeling of nanostructures symmetry of monoperiodic systems theoretical and computational chemistry theoretical, mathematical and computational physics

Authors and affiliations

  1. 1.Chemistry DepartmentSt. Petersburg State UniversitySt. PetersburgRussia

Bibliographic information

Industry Sectors
Chemical Manufacturing