Title Details: | |
Tight Binding in Molecules, Polymers, Solids |
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Authors: |
Simserides, Constantinos |
Subject: | NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > ATOMIC AND MOLECULAR PHYSICS > ELECTRONIC STRUCTURE OF ATOMS AND MOLECULES: THEORY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC AND OPTICAL PROPERTIES NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC AND OPTICAL PROPERTIES > ELECTRONIC TRANSPORT AND ELECTRICAL PROPERTIES OF CONDENSED MATTER NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC AND OPTICAL PROPERTIES > ELECTRONIC STRUCTURE AND ELECTRICAL PROPERTIES OF SURFACES, INTERFACES, THIN FILMS, AND LOW DIMENSIONAL STRUCTURES NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC AND OPTICAL PROPERTIES > OPTICAL PROPERTIES, SPECTROSCOPY, INTERACTIONS OF RADIATION/PARTICLES WITH CONDENSED MATTER NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > INDERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY > PHYSICAL CHEMISTRY NATURAL SCIENCES AND AGRICULTURAL SCIENCES > PHYSICS > INDERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY > BIOLOGICAL AND MEDICAL PHYSICS NATURAL SCIENCES AND AGRICULTURAL SCIENCES > CHEMISTRY > PHYSICAL CHEMISTRY > BIOPHYSICAL CHEMISTRY |
Keywords: |
Tight binding
Electronic structure Charge transfer Charge transport Molecules Polymers Solids Nucleic acids DNA RNA Purines Pyrimidines Hybridization Linear combination of atomic orbitals Linear combination of molecular orbitals Site Orbital Cell Period, frequency Frequency content Weighted mean frequency Total weighted mean frequency One-level system Two-level system Three-level system Multi-level system Carbynes cumulenic, polyynic Conjugated systems Second quantization Ladder operators (annihilation or lowering operator, creation or raising operator) Mean transfer rate Maximum transfer percentage Harrison formulas Slater-Koster approach (Periodic) crystals Quasi-periodic crystals Fractals On-site energy Interaction intregral (transfer, hopping, transport) Wire model Ladder model Extended ladder model Fishbone wire model Fishbone ladder model Fishbone extended ladder model |
Description: | |
Abstract: |
This book is dedicated to Tight Binding. It explains the principles on which this method is based on and it presents its applications on molecules like the nucleic acid bases and similar ones, as well as on base pairs, which we call monomers. Then we extend it to dimers, trimers, oligomers and polymers as well as to various categories of one-dimensional solids, periodic or aperiodic (quasi-periodic or fractal). It is explained how we arrive to a two-level system as two initially isolated one-level systems approach, and then we extend to multi-level systems. Various one-dimensional systems are solved and principal notions are defined. Conjugated molecules are examined analytically (in simpler cases) as well as numerically. The linear combination of atomic orbitals as well as the linear combination of molecular orbitals is introduced. Then, the electronic structure using all valence orbitals is discussed and it is applied to benzene and 1,3,5-triazine. Afterwards, the electronic structure and the charge transfer in DNA monomers, dimers, trimers, tetramers and polymers is examined either at the base pair level or at the base level. Various well-known models are analyzed like the wire model, the simple and extended ladder model, as well as their combinations with the fishbone model. Then we examine the electronic structure and the charge transfer in atomic carbon wires aka carbynes, either cumulenic or polyynic. Tight binding models are presented in second quantization formulation and various famous aperiodic sequences (quasi-periodic or fractal) are analyzed.
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Linguistic Editors: |
Kalliaras, Dimitrios |
Technical Editors: |
Simserides, Constantinos |
Type: |
Monograph |
Creation Date: | 25-02-2023 |
Item Details: | |
ISBN |
978-618-5726-51-5 |
License: |
Attribution - NonCommercial - ShareAlike 4.0 International (CC BY-NC-SA 4.0) |
DOI | http://dx.doi.org/10.57713/kallipos-165 |
Handle | http://hdl.handle.net/11419/9114 |
Bibliographic Reference: | Simserides, C. (2023). Tight Binding in Molecules, Polymers, Solids [Monograph]. Kallipos, Open Academic Editions. https://dx.doi.org/10.57713/kallipos-165 |
Language: |
Greek |
Consists of: |
1. From isolated one-level systems to two-level system and generalization to multi-level systems 2. Analytical solution of type α΄ one-dimensional systems 3. Analytical solution of type β΄ one-dimensional systems 4. Analytical solution of type γ΄ one-dimensional systems 5. Analytical solution of conjugated systems 6. Numerical solution of conjugated systems 7. Linear combination of atomic orbitals and linear combination of molecular orbitals 8. Electronic structure using all valence orbitals and application to benzene 9. Electronic structure of 1,3,5-triazine using all valence orbitals 10. Electronic structure and charge transfer in DNA dimers, trimers and tetramers: description at the base pair level 11. Electronic structure and charge transfer in DNA monomers, dimers, and trimers: description at the base level 12. Electronic structure and charge transfer in DNA polymers: description at the base pair level (wire model) and at the base level (extended ladder model) 13. Electronic structure and charge transfer in atomic carbon wires 14. Tight binding models, Hamiltonian in second quantization and various sequences |
Number of pages |
347 |
Publication Origin: |
Kallipos, Open Academic Editions |
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