Dft Calculations On Fullerenes And Carbon Nanotubes PDF Download

Author: Vladimir A. Basiuk
Publisher:
ISBN: 9788130802343
Category : Carbon composites
Languages : en
Pages : 475

Get Book Here

Book Description
Fullerenes and carbon nanotubes (CNTs) hardly need a business card . After a little more than two decades since the discovery of fullerenes, these two closely related carbon allotropes occupy a firm position in modern science and technology, in different areas spanning from pharmacology to field emission devices, from liquid chromatography to polymer composites. Of course, this is due to their unique structure and properties, which promise equally unique applications. These aspects are studied extensively by both experimental and theoretical scientists during all these years. It is experimentalists who often appear to have the final word. However, theory, and in particular quantum chemical molecular structure theory, has proven capable to give an answer where experiment fails, or even has a sufficient predictive power to help with further directions. The science of fullerenes and carbon nanotubes is not an exception. However, there is a circumstance making them objects especially difficult for a theorist: molecular size. While fullerenes are half bad to be studied at a sufficiently high theoretical level, even simple nanotube models represent a real challenge for electronic structure calculations (not to mention realistic-size CNTs). And this is where density functional theory (DFT) and simplified versions of DFT can help. The present book was written in recognition of the role of DFT methods in the science (mainly chemistry) of fullerenes and CNTs. The fullerene-related studies are covered in Chapters 1-6, 9, and 12. In particular, Chapter 1 analyzes the relative stabilities of isomeric empty fullerene cages as well as endohedral metallofullerenes. Electronic and molecular structures of small to higher fullerenes, in terms of ionization potential, electronic affinity and energy gap, are reviewed in Chapter 2. Chapter 3 compares the results of DFT calculations of the fragmentation reactions of fullerenes to the data obtained with true ab initio methods and experimentally. Chapter 4 deals with the geometry and electronic structure of tetrapyrrole-fullerene conjugates, which are of interest as potential candidates for building photovoltaic devices and artificial light energy harvesting systems. The latter centers mostly on covalently and coordinationally linked tetrapyrrole-fullerene dyads, whereas Chapter 12 focuses on non-covalent interactions between porphyrins and fullerenes. Chapter 5 provides a detailed analysis of electronic structure and reactivity of endohedral rare-earth metallofullerenes, which is different from that of isolated fullerene cages. Chapter 6 adds important insights on such interesting and important aspects as fullerene polymerization, multi-shell and endohedral fullerenes, those coated with various organic and metal-organic compounds, as well as heterofullerenes. Chapter 9 studies nanopeapod chemistry, namely, the behavior of fullerene and metallofullerene molecules encapsulated inside of a carbon nanotube. The chemistry of fullerene cages is inseparably connected and has much in common with the chemistry of CNTs (sometimes fairly called tubular fullerenes). Therefore it is not surprising that of the already mentioned contributions, Chapters 6, 9, and 12 also consider theoretical aspects of the chemistry of carbon nanotubes. A very extensive survey of DFT results on CNT structure, electronic properties, covalent and non-covalent functionalization with diverse chemical species is provided in Chapter 6. Chapter 9 directly considers chemical reactions between the two species, fullerene and nanotube. Chapter 12 complemets the reviewed results on non-covalent interactions between porphyrins and fullerenes, with the data on related nanotube-based systems. Chapters 7, 8, 10, and 11 focus on solely CNTs. The former two have a physical emphasis. Vibration properties of single-walled CNTs are very useful in nanotube characterization; their DFT calculations are the subject of Chapter 7. Chapter 8 analyzes field emission properties of CNTs, including the effects of dopants and cap geometry. Chapter 10 considers the interaction of CNTs with such chemical species as simple gases, cycloaddition reagents, metals and their coordination compounds. Finally, Chapter 11 deals with CNT growth, presenting quantum chemical molecular dynamics simulations to study the controversial role of catalytic particle melting and carbide formation at the early stage of nanotube nucleation. As the reader can see, this book is a collective effort of researchers from fourteen countries: Austria, Canada, Czech Republic, France, Greece, Hungary, Japan, Mexico, Spain, Taiwan, Thailand, Turkey, United Kingdom, and United States of America. This fact stresses once again the importance of DFT studies in the entire science of carbon nanomaterials, studied in many countries over the globe. We would like to cordially thank the experts in theoretical chemistry of fullerenes and carbon nanotubes for agreeing to contribute to this book. We also thank all the supporting institutions for providing favorable conditions for the authors to complete their chapters. Finally, we thank the reader for noticing and reading this book, with the hope that he or she finds it useful.