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Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires de R. A. Evarestov

Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires: NanoScience and Technology

Autor R. A. Evarestov
en Limba Engleză Paperback – 6 oct 2016
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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Specificații

ISBN-13: 9783662521205
ISBN-10: 3662521202
Pagini: 686
Ilustrații: XIV, 672 p. 342 illus., 123 illus. in color.
Dimensiuni: 155 x 235 x 35 mm
Greutate: 0.95 kg
Ediția:Softcover reprint of the original 1st ed. 2015
Editura: Springer Berlin, Heidelberg
Colecția Springer
Seria NanoScience and Technology

Locul publicării:Berlin, Heidelberg, Germany

Cuprins

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.

Textul de pe ultima copertă

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.

Caracteristici

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

Notă biografică

Robert A. Evarestov graduated from St. Petersburg State University with a degree in Theoretical Physics in 1960, and received his Ph.D. in Theoretical Physics from the same university in 1964 (supervisor Prof. Marija Petrashen, coworker of Academician V.A.Fock). In 1977 he completed his postdoctoral degree with a thesis on “Molecular models in the electronic structure theory of crystals.” He has worked at the Department of Quantum Chemistry of St. Petersburg State University since 1968, and became a Professor there in 1979. From 1990 to 1994, he was Director of the Chemistry Institute, and from 1994 to 1998 he was the First Vice Rector of St. Petersburg State University. Since 1999 he has been the Head of the university’s Department of Quantum Chemistry.
His research interests include symmetry of crystalline solids (his monograph Site Symmetry in Crystals was published by Springer in 1993, second edition in 1997), the application of quantum chemistry methods to perfect and defective crystals (his book Quantum Chemistry of Solids was published by Springer in 2007, second edition in 2012), and symmetry and quantum chemical study of monoperiodic nanostructures (nanotubes, nanowires). The first edition of his monograph Theoretical Modeling of Inorganic Nanostructures: Symmetry and ab-initio Calculations of Nanolayers, Nanotubes and Nanowires was published by Springer in 2015.
He is a Foreign Member of the Latvian Academy of Science (from 2005), and a recipient of the Humboldt Foundation Award (1998). He has published over 300 papers indexed in WOS and has been cited more than 3500 times. His Hirsh index is 31 (Web of Science data, January 2020).