Theoretical Modeling of Inorganic Nanostructures

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

R.A. Evarestov (Autor)

Buch | Softcover

XIV, 672 Seiten

2016 | 1. Softcover reprint of the original 1st ed. 2015
Springer Berlin (Verlag)
978-3-662-52120-5 (ISBN)

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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.

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.

Erscheinungsdatum	14.10.2016
Reihe/Serie	NanoScience and Technology
Zusatzinfo	XIV, 672 p. 342 illus., 123 illus. in color.
Verlagsort	Berlin
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik
	Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik
	Technik
Schlagworte	Chemistry and Materials Science • classification of 1D inorganic nanostructures • dynamic properties of 1D inorganic nanostructures • elctronic properties of 1D inorganic nanostructure • elctronic properties of 1D inorganic nanostructures • LCAO methods of calculations • nanochemistry • nanoscale science and technology • nanotechnology • Nanotechnology and Microengineering • other manufacturing technologies • Physical Chemistry • Physics • Quantum and theoretical chemistry • simulation and modeling of nanostructures • symmetry of monoperiodic systems • theoretical and computational chemistry • Theoretical, Mathematical and Computational Physic • theoretical, mathematical and computational physics
ISBN-10	3-662-52120-2 / 3662521202
ISBN-13	978-3-662-52120-5 / 9783662521205
Zustand	Neuware