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The Resource Conduction in Carbon Nanotube Networks : Large-Scale Theoretical Simulations

Conduction in Carbon Nanotube Networks : Large-Scale Theoretical Simulations

Label
Conduction in Carbon Nanotube Networks : Large-Scale Theoretical Simulations
Title
Conduction in Carbon Nanotube Networks
Title remainder
Large-Scale Theoretical Simulations
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Subject
Language
eng
Summary
This thesis exploits the ability of the linear-scaling quantum mechanical code ONETEP to analyze systems containing many thousands of atoms. By implementing an electron transport capability to the code, it also investigates a range of phenomena associated with electrical conduction by nanotubes and, in particular, the process of transport electrons between tubes. Extensive work has been done on the conductivity of single carbon nanotubes. However, any realistic wire made of nanotubes will consist of a large number of tubes of finite length. The conductance of the resulting wire is expected to be limited by the process of transferring electrons from one tube to another.These quantum mechanical calculations on very large systems have revealed a number of incorrect claims made previously in the literature. Conduction processes that have never before been studied at this level of theory are also investigated
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MiAaPQ
Literary form
non fiction
Nature of contents
dictionaries
Series statement
Springer Theses Ser
Conduction in Carbon Nanotube Networks : Large-Scale Theoretical Simulations
Label
Conduction in Carbon Nanotube Networks : Large-Scale Theoretical Simulations
Link
http://libproxy.rpi.edu/login?url=https://ebookcentral.proquest.com/lib/rpi/detail.action?docID=2120658
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Copyright
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Carrier category
online resource
Carrier category code
cr
Carrier MARC source
rdacarrier
Color
multicolored
Content category
text
Content type code
txt
Content type MARC source
rdacontent
Contents
  • Parts of this thesis have been published or prepared for publication as follows: -- Supervisor's Foreword -- Abstract -- Acknowledgments -- Contents -- 1 Introduction -- 1.1 Carbon Nanotubes -- 1.2 The Experimental Theorist: Computational Modelling -- 1.3 Outline of This Thesis -- References -- 2 The Structural and Electronic Properties of Carbon Nanotubes -- 2.1 The Structure of Carbon Nanotubes -- 2.1.1 Carbon Nanotube Wires, Fibres and Networks -- 2.2 The Geometry of Individual Carbon Nanotubes -- 2.3 The Electronic Properties of Carbon Nanotubes -- 2.3.1 Tight-Binding Model of Graphene -- 2.3.2 Zone-Folding Approximation -- 2.3.3 Beyond the s/sast Zone-Folding Model -- 2.3.4 Electronic Structure of Carbon Nanotube Bundles -- 2.4 Summary -- References -- 3 Mesoscopic Current and Ballistic Conductance -- 3.1 Introduction -- 3.2 Scattering Lengths in Carbon Nanotubes -- 3.3 Conductance in Mesoscopic Materials: The Landauer-Büttiker Formalism -- 3.3.1 Current from Transmission -- 3.3.2 Ballistic Conductance -- 3.3.3 Conduction at Low Bias and Linear-Response -- 3.3.4 Transmission from Green's Functions -- 3.3.5 Limitations of the Landauer-Büttiker Formalism -- 3.4 Summary -- References -- 4 First-Principles Methods -- 4.1 Quasi-particles -- 4.2 The Exact Solution to the Schrödinger Equation -- 4.2.1 The Variational Principle -- 4.2.2 Exponential Scaling -- 4.3 Density Functional Theory -- 4.3.1 The Hohenberg-Kohn Theorems -- 4.3.2 The Kohn-Sham Mapping -- 4.3.3 The Exchange-Correlation Functional -- 4.3.4 Quasi-particles from Density Functional Theory -- 4.3.5 Limitations of Density Functional Theory -- 4.4 Practical Implementations -- 4.4.1 Basis Sets -- 4.4.2 The Pseudopotential Approximation -- 4.4.3 Periodic and Aperiodic Systems -- 4.5 Summary -- References -- 5 First-Principles Electronic Transport -- 5.1 Introduction
  • 5.1.1 Preliminaries and Definitions -- 5.1.2 Non-orthogonal Basis -- 5.2 Constructing the Device Matrices -- 5.2.1 Lead Self Energies -- 5.2.2 The Auxiliary Simulation Geometry -- 5.3 Optimisation Strategies -- 5.4 Properties Beyond the Transmission Coefficients -- 5.4.1 Properties of the Leads -- 5.4.2 Eigenchannels for Multi-lead Devices -- 5.5 Applications -- 5.5.1 Poly-acetylene Wire -- 5.5.2 Conduction Between Terminated Carbon Nanotubes -- 5.6 Outstanding Issues -- 5.7 Summary -- References -- 6 Momentum-Resonant Tunnelling Between Carbon Nanotubes -- 6.1 Introduction -- 6.2 Linear-Response from Perturbation Theory -- 6.3 Tight-Binding Model -- 6.4 Resonant Tunnelling Between CNTs -- 6.4.1 Scaling Relations of the Momentum-Resonant Scattering Mechanism -- 6.5 Momentum Resonances in Compositionally Disordered Networks -- 6.6 Momentum Resonances in Doped Nanotubes -- 6.7 Resonant Back-Scattering -- 6.8 Summary -- References -- 7 First-Principles Conductance Between Carbon Nanotubes -- 7.1 Introduction -- 7.2 Methods -- 7.2.1 Generating the Structure -- 7.3 The Role of Bend Angle -- 7.3.1 The Effect of Chirality Mismatch -- 7.4 The Role of End Termination -- 7.4.1 The Effect of Chirality Mismatch -- 7.5 Conductance Between Terminated Nanotubes at Finite Bias -- 7.5.1 Methods -- 7.5.2 Bias Drop -- 7.5.3 Non-equilibrium Forces -- 7.6 Conclusions -- References -- 8 Charge Doping in Water-Adsorbed Carbon Nanotubes -- 8.1 Introduction -- 8.2 Methods -- 8.3 Computing the Charge Polarisation -- 8.4 Thermal Effects -- 8.5 Estimating the Residual Charge Transfer -- 8.6 Considerations of the Electronic Energy Level Alignment -- 8.7 Summary -- References -- 9 Conclusions -- 9.1 Summary -- 9.2 Further Work -- References -- Appendix A Transmission from Green's Functions -- Appendix B Block Tri-diagonal Matrix Inversion
  • Appendix C Classical Electrostatic Charge PolarisationModel -- Appendix D Local Density of States
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{'f': 'http://opac.lib.rpi.edu/record=b4383416'}
Extent
1 online resource (178 pages)
Form of item
online
Isbn
9783319199658
Media category
computer
Media MARC source
rdamedia
Media type code
c
Sound
unknown sound
Specific material designation
remote

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