Theoretical Modeling of Inorganic Nanostructures
Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires
1st Edition
Published on 23. January 2015
XIV, 672 pages
978-3-662-44581-5 (ISBN)
Description
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.
More details
Series
Language
English
Place of publication
Berlin
Germany
Publishing group
Springer Berlin
Target group
Professional and scholarly
Product notice
Reflowable
Illustrations
XIV, 672 p. 342 illus., 123 illus. in color.
File size
37,26 MB
ISBN-13
978-3-662-44581-5 (9783662445815)
DOI
10.1007/978-3-662-44581-5
Schweitzer Classification
Other editions
Additional editions
R.A. Evarestov
Theoretical Modeling of Inorganic Nanostructures
Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires
Book
02/2015
Springer
€181.89
Article exhausted; check for reprint
Content
Classification of 1D Structures.- Symmetry of Monoperiodic Systems.- LCAO Methods for Simulations on Electronic and Dynamic Properties of 1D Structures.- Applications.- Simulations on Inorganic Single-Wall Nanotubes.- Simulations on Inorganic Multi-Wall Nanotubes and Related Nanostructures.- Simulations on Inorganic Nanoribbons and Related Nanostructures.- Simulations on Inorganic Nanowires and Related Nanostructures.
