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Theoretical Modeling of Inorganic Nanostructures

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

  • Book
  • © 2015

Overview

Authors:
  1. R.A. Evarestov

    1. Chemistry Department, St. Petersburg State University, St. Petersburg, Russia

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  • Provides simulation and classification of nanostructures and their properties
  • Explains the symmetry properties of nanostructures
  • Forms a bridge between experimental techniques of nanostructure production and theoretical modeling
  • Helps the reader to understand the use of computer modeling to predict the existence and to describe the properties of inorganic nanosystems
  • Includes supplementary material: sn.pub/extras

Part of the book series: NanoScience and Technology (NANO)

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Table of contents (9 chapters)

  1. Front Matter

    Pages i-xiv
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  2. Theory

    1. Front Matter

      Pages 1-1
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    2. Introduction

      • R. A. Evarestov
      Pages 3-8

    3. The Symmetry Groups in Three-Dimensional Space

      • R. A. Evarestov
      Pages 9-112

    4. First-Principles Simulations of Bulk Crystal and Nanolayer Properties

      • R. A. Evarestov
      Pages 113-214

  3. Applications

    1. Front Matter

      Pages 215-215
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    2. Boron and Metal Diborides

      • R. A. Evarestov
      Pages 217-251

    3. Group IV Semiconductors

      • R. A. Evarestov
      Pages 253-346

    4. Nitrides of Boron and Group III Metals

      • R. A. Evarestov
      Pages 347-427

    5. Binary Oxides of Transition Metals

      • R. A. Evarestov
      Pages 429-543

    6. Ternary Oxides

      • R. A. Evarestov
      Pages 545-610

    7. Sulfides

      • R. A. Evarestov
      Pages 611-651

  4. Back Matter

    Pages 653-672
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Keywords

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.

Authors and Affiliations

  • Chemistry Department, St. Petersburg State University, St. Petersburg, Russia

    R.A. Evarestov

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