Ashrafi, Ali Reza

Topological Modelling of Nanostructures and Extended Systems

Ashrafi, Ali Reza - Topological Modelling of Nanostructures and Extended Systems, ebook


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ISBN: 9789400764132
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Table of contents

1. Helical Wrapping of Graphene Sheets and Their Self-Assembly into Core-Shelled Composite Nanostructures with Metallic Particles
Hui Li, Yunfang Li, Yezeng He, Yanyan Jiang

2. First-Principles Study of the Electronic and Magnetic Properties of Defects in Carbon Nanostructures
Elton J. G. Santos, Andrés Ayuela, Daniel Sánchez-Portal

3. Structural Defects on the Electronic Transport Properties of Carbon-Based Nanostructures
Hui Zeng, Jun Zhao, Jianwei Wei, Jean-Pierre Leburton

4. Topological Versus Physical and Chemical Properties of Negatively Curved Carbon Surfaces
Marzio Corato, Marco Bernasconi, Luca D’Alessio, Ottorino Ori, Mihai V. Putz, Giorgio Benedek

5. Topochemistry of Spatially Extended sp
2 Nanocarbons: Fullerenes, Nanotubes, and Graphene
Elena F. Sheka

6. A Pariser–Parr–Pople Model Hamiltonian-Based Approach to the Electronic Structure and Optical Properties of Graphene Nanostructures
Kondayya Gundra, Alok Shukla

7. Topological Invariants of Möbius-Like Graphenic Nanostructures
Mihai V. Putz, Marzio Corato, Giorgio Benedek, Jelena Sedlar, Ante Graovac, Ottorino Ori

8. Spanning Fullerenes as Units in Crystal Networks
Mircea V. Diudea, Beata Szefler

9. Introducing “Colored” Molecular Topology by Reactivity Indices of Electronegativity and Chemical Hardness
Mihai V. Putz, Ottorino Ori, Marzio Corato, Ana-Maria Putz, Giorgio Benedek, Franco Cataldo, Ante Graovac

10. Nanostructures and Eigenvectors of Matrices
István László, Ante Graovac, Tomaž Pisanski

11. Theoretical Analysis of the Reactivity of Carbon Nanotubes: Local Versus Topological Effects
Massimo Fusaro, Vincenzo Barone, Mauro Causa, Maddalena D’Amore, Carmine Garzillo

12. Computation of the Szeged Index of Some Nanotubes and Dendrimers
Ali Iranmanesh

13. The Edge-Wiener Index and Its Computation for Some Nanostructures
Ali Iranmanesh

14. Study of Fullerenes by Some New Topological Index
Ali Reza Ashrafi, Mohammad Ali Iranmanesh, Zahra Yarahmadi

15. Topological Study of (3,6)– and (4,6)–Fullerenes
Ali Reza Ashrafi, Zeinab Mehranian

16. Enumeration of Hetero-molecules by Using Pólya Theorem
Modjtaba Ghorbani

Keywords: Chemistry, Theoretical and Computational Chemistry, Physical Chemistry, Nanotechnology

Publication year
Carbon Materials: Chemistry and Physics
Natural Sciences

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