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Theoretical modeling of inorganic na...

Evarestov, R.A.

Theoretical modeling of inorganic nanostructuressymmetry and ab-initio calculations of nanolayers, nanotubes and nanowires /

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Theoretical modeling of inorganic nanostructuresby R.A. Evarestov.
其他題名:	symmetry and ab-initio calculations of nanolayers, nanotubes and nanowires /
作者:	Evarestov, R.A.
出版者:	Berlin, Heidelberg :Springer Berlin Heidelberg :2015.
面頁冊數:	xiv, 672 p. :ill., digital ;24 cm.
Contained By:	Springer eBooks
標題:	Nanostructures.
電子資源:	http://dx.doi.org/10.1007/978-3-662-44581-5
ISBN:	9783662445815 (electronic bk.)

Theoretical modeling of inorganic nanostructuressymmetry and ab-initio calculations of nanolayers, nanotubes and nanowires /
Evarestov, R.A.

Theoretical modeling of inorganic nanostructuressymmetry and ab-initio calculations of nanolayers, nanotubes and nanowires /[electronic resource] :by R.A. Evarestov. - Berlin, Heidelberg :Springer Berlin Heidelberg :2015. - xiv, 672 p. :ill., digital ;24 cm. - NanoScience and technology,1434-4904. - NanoScience and technology..

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.

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.

ISBN: 9783662445815 (electronic bk.)

Standard No.: 10.1007/978-3-662-44581-5doiSubjects--Topical Terms:

215130
Nanostructures.

LC Class. No.: QC176.8.N35

Dewey Class. No.: 620.5

Theoretical modeling of inorganic nanostructuressymmetry and ab-initio calculations of nanolayers, nanotubes and nanowires /
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520 $a 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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