Topological Modelling of Nanostructures and Extended Systems completes and expands upon the previously published title within this series: The Mathematics and Topology of Fullerenes (Vol. 4, 2011) by gathering the latest research and advances in materials science at nanoscale. It introduces a new speculative area and novel concepts like topochemical reactions and colored reactive topological indices and provides a better understanding of the physical-chemical behaviors of extended systems. Moreover, a charming new family of space-filling fullerenic crystals is here analyzed for the first time.
Particular attention is given to the fundamental influences exercised by long-range connectivity topological mechanisms on the chemical and physical properties of carbon nanostructures. Systems consisting in graphenic layers with structural and topological defects are investigated in their electronic and magnetic behaviors also in presence of metallic particles.
More specifically, the book focuses on:
- Electronic Properties of low dimensional nanostructures including negatively-curved carbon surfaces;
Pariser-Parr-Pople model hamiltonian approach to graphene studies;
- Topochemistry and Toporeactcivity of extended sp2-nanocarbons: PAH, fullerenes, nanoribbons, Moebius-like nanoribbons, nanotubes and grapheme;
- Novel class of crystal networks arising from spanning fullerenes;
- Nanostructures and eigenvectors of matrices and an extended treatise of topological invariants;
- Enumeration hetero-fullerenes by Polya theory.
Topological Modelling of Nanostructures and Extended Systems represents a valuable resource to advances graduates and researchers working in mathematics, chemistry, physics and material science.
Author(s): Hui Li, Yunfang Li, Yezeng He, Yanyan Jiang (auth.), Ali Reza Ashrafi, Franco Cataldo, Ali Iranmanesh, Ottorino Ori (eds.)
Series: Carbon Materials: Chemistry and Physics 7
Edition: 1
Publisher: Springer Netherlands
Year: 2013
Language: English
Pages: 575
Tags: Theoretical and Computational Chemistry; Physical Chemistry; Nanotechnology
Front Matter....Pages i-xv
Helical Wrapping of Graphene Sheets and Their Self-Assembly into Core-Shelled Composite Nanostructures with Metallic Particles....Pages 1-40
First-Principles Study of the Electronic and Magnetic Properties of Defects in Carbon Nanostructures....Pages 41-76
Structural Defects on the Electronic Transport Properties of Carbon-Based Nanostructures....Pages 77-103
Topological Versus Physical and Chemical Properties of Negatively Curved Carbon Surfaces....Pages 105-136
Topochemistry of Spatially Extended sp 2 Nanocarbons: Fullerenes, Nanotubes, and Graphene....Pages 137-197
A Pariser–Parr–Pople Model Hamiltonian-Based Approach to the Electronic Structure and Optical Properties of Graphene Nanostructures....Pages 199-227
Topological Invariants of Möbius-Like Graphenic Nanostructures....Pages 229-244
Spanning Fullerenes as Units in Crystal Networks....Pages 245-264
Introducing “Colored” Molecular Topology by Reactivity Indices of Electronegativity and Chemical Hardness....Pages 265-286
Nanostructures and Eigenvectors of Matrices....Pages 287-302
Theoretical Analysis of the Reactivity of Carbon Nanotubes: Local Versus Topological Effects....Pages 303-323
Computation of the Szeged Index of Some Nanotubes and Dendrimers....Pages 325-424
The Edge-Wiener Index and Its Computation for Some Nanostructures....Pages 425-471
Study of Fullerenes by Some New Topological Index....Pages 473-485
Topological Study of (3,6)– and (4,6)–Fullerenes....Pages 487-510
Enumeration of Hetero-molecules by Using Pólya Theorem....Pages 511-559
Back Matter....Pages 561-575
