Overview
- 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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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.
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Keywords
- 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
Table of contents (9 chapters)
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Front Matter
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Back Matter
Authors and Affiliations
Bibliographic Information
Book Title: Theoretical Modeling of Inorganic Nanostructures
Book Subtitle: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires
Authors: R.A. Evarestov
Series Title: NanoScience and Technology
DOI: https://doi.org/10.1007/978-3-662-44581-5
Publisher: Springer Berlin, Heidelberg
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer-Verlag Berlin Heidelberg 2015
Softcover ISBN: 978-3-662-52120-5Published: 06 October 2016
eBook ISBN: 978-3-662-44581-5Published: 23 January 2015
Series ISSN: 1434-4904
Series E-ISSN: 2197-7127
Edition Number: 1
Number of Pages: XIV, 672
Number of Illustrations: 219 b/w illustrations, 123 illustrations in colour
Topics: Nanoscale Science and Technology, Theoretical and Computational Chemistry, Nanotechnology, Nanotechnology and Microengineering, Nanochemistry, Physical Chemistry