Foreword	6
	Preface	8
	Contents	10
	List of Contributors	16
	Introducing Molecular Electronics: A Brief Overview	21
	1 A Passage Through Time: Past, Present and Future Challenges	21
	2 What You Find in the Book – a Passage Through Its Contents	24
	3 What is not Included in the Book – Literature Hints	26
	Acknowledgements	28
	References	28
	Part I Theory	31
	Foundations of Molecular Electronics – Charge Transport in Molecular Conduction Junctions	33
	1 Prologue	33
	2 Theoretical Approaches to Conductance	38
	3 The Relationship Between Electron Transfer Rates and Molecular Conduction	41
	4 Interaction with Nuclear Degrees of Freedom	42
	4.1 Timescale Issues	43
	4.2 Transition from Coherent to Incoherent Motion	44
	4.3 Heating and Heat Conduction	47
	4.4 Inelastic Electron Tunneling Spectroscopy (IETS)	51
	5 Remarks and Generalities	53
	5.1 Electron Transfer and Conductance: Common Issues	53
	5.2 Junction Conductance	54
	Acknowledgements	64
	References	65
	AC-Driven Transport Through Molecular Wires	75
	1 Introduction	75
	2 Basic Concepts	76
	2.1 Model for Driven Molecular Wire Coupled to Leads	76
	2.2 Current Through Static Molecular Wire	78
	3 Floquet Approach to the Driven Transport Problem	79
	3.1 Retarded Green Function	80
	3.2 Current Through the Driven Molecular Wire	81
	4 Weak-Coupling Approximations	85
	4.1 Asymptotic Weak Coupling	85
	4.2 Master-Equation Approach	86
	5 Photon-Assisted Transport Across a Molecular Bridge	90
	6 Conclusions	92
	Acknowledgements	93
	References	93
	Electronic Structure Calculations for Nanomolecular Systems	97
	1 Electronic Structure of Nanomolecular Systems	97
	2 Selected Applications of Ground-State Electronic Structure Calculations by DFT	99
	2.1 Carbon Nanotubes	100
	2.2 Model and Realistic DNA-Base Stacks	103
	3 Linear Response by TDDFT	108
	3.1 Excitation Energies in TDDFT	109
	3.2 Comments	112
	3.3 Selected Applications of TDDFT	113
	4 Wannier Functions for Electronic Structure Calculations	117
	4.1 Selected Applications of Wannier Computationin Nanostructures	118
	Acknowledgements	126
	References	127
	Ab-initio Non-Equilibrium Green’s Function Formalism for Calculating Electron Transport in Molecular Devices	137
	1 Introduction	137
	2 Mean Field Electronic Structure Theory	138
	3 Application of DFT to Modeling Molecular Electronics Devices	140
	3.1 The Screening Approximation	142
	3.2 Calculating the Charge Density Using Green’s Functions	144
	3.3 Taking into Account the Electrode Region Through a Self Energy	146
	3.4 Calculation of the Electrode Green’s Function	147
	3.5 Integrating the Spectral Density with a Complex Contour	148
	3.6 Non-Equilibrium Green’s Functions for Finite Bias	148
	3.7 Calculating the Effective Potential from the Electron Density	150
	3.8 The Complete Self-Consistent Algorithm for the NEGF Calculation	151
	3.9 Electron Transport Coe.cients and Currents Obtained from the Green’s Function	153
	4 Implementation: McDCAL, TranSIESTA, and Atomistix Virtual NanoLab	154
	5 Resistance of Molecular Wires	155
	6 Non-Equilibrium Forces	161
	7 Conclusion	167
	References	167
	Tight-Binding DFT for Molecular Electronics (gDFTB)	173
	1 Introduction	173
	2 The Self-Consistent Density-Functional Tight-Binding	175
	3 Setup of the Transport Problem	177
	4 The Green’s Function Technique	179
	5 The Relationship with the Keldysh Green’s Functions	180
	6 The Terminal Currents	183
	7 The Poisson Equation	184
	8 Atomic Forces	185
	9 gDFTB Example Applications	187
	10 Incoherent Electron-Phonon Scattering	189
	11 Comments on DFT Applied to Transport	199
	12 Conclusions	200
	References	201
	Current-Induced Effects in Nanoscale Conductors	205
	1 Current Through a Nanoscale Junction	205
	2 Current-Induced Forces	208
	3 Shot Noise	210
	4 Local Heating	214
	5 Inelastic Conductance	220
	6 Conclusions	222
	Acknowledgements	222
	References	222
	Single Electron Tunneling in Small Molecules	227
	1 Introduction	227
	2 Tunneling Transport	228
	2.1 Current and Shot-Noise Spectroscopy	228
	2.2 Master Equations Current and Shot-Noise	230
	3 Electronic Excitations of a Benzene Ring	233
	4 Spin Excitations of a [2 × 2] Grid Molecule	235
	5 Vibrational Excitations and Multiple Orbitals	239
	6 Current Noise (Shot Noise)	242
	7 Conclusions	245
	Acknowledgments	246
	References	246
	Transport through Intrinsic Quantum Dots in Interacting Carbon Nanotubes	249
	1 Introduction	249
	2 Electrical Transport in Individual SWNTs	250
	2.1 Field Theory of a Clean SWNT	250
	2.2 Double Barrier Problem in a TLL	253
	3 Markovian Master Equation Approach	256
	3.1 Rate Equations	256
	3.2 Conductance Peak Height	258
	4 Quantum Monte Carlo Simulations	262
	4.1 Dynamical Simulations	262
	4.2 Strong Barrier Transmission	262
	4.3 Weak Barrier Transmission	264
	5 Conclusions	266
	Acknowledgments	267
	References	267
	Part II Experiment	271
	Contacting Individual Molecules Using Mechanically Controllable Break Junctions	273
	1 Introduction	273
	2 Experimental Techniques	275
	2.1 Fabrication of the Electrodes	275
	2.2 Deposition of Molecules	277
	2.3 Measurement Techniques	279
	3 Simple Molecules	279
	4 Molecules Bonded by Thiol Groups to Gold	286
	4.1 Low Temperatures	290
	5 Conclusions and Prospects	291
	Acknowledgements	291
	References	291
	Intrinsic Electronic Conduction Mechanisms in Self-Assembled Monolayers	295
	1 Introduction	295
	2 Experiment	297
	3 Theoretical Basis	299
	3.1 Possible Conduction Mechanisms	299
	3.2 Tunneling Models	300
	4 Results	302
	4.1 Current-Voltage Characteristics	302
	4.2 Inelastic Tunneling	308
	5 Conclusions	315
	Acknowledgements	316
	References	316
	Making Contacts to Single Molecules: Are We There Yet?	321
	1 Introduction	321
	2 Contact Resistance in NP Contact Experiments	323
	3 Changing the NP Size	327
	Acknowledgements	330
	References	330
	Six Unimolecular Recti.ers and What Lies Ahead	333
	1 Introduction	333
	2 Metal Contacts	338
	3 The Aviram-Ratner Ansatz	338
	4 Three Processes for Recti.cation by Organic Monolayers	340
	5 Current and Resistance Across a Metal-Molecule-Metal System	341
	6 Assembly Techniques: Physisorption Versus Chemisorption	342
	7 The “Organic Recti.er Project”	343
	8 Electrical Properties of Monolayers and Multilayers	345
	9 Rectification of C16H33Q-3CNQ	345
	10 Molecular Properties of C16H33Q-3CNQ	346
	11 Film Properties of C16H33Q-3CNQ	347
	12 Metal – LB Film – Metal Sandwiches of C16H33Q-3CNQ	348
	13 Unimolecular Recti.cation by C16H33Q-3CNQ	349
	14 Chemisorbed Monolayer Recti.ers	352
	15 Three More Recti.ers	355
	16 Direction of “Forward Current” in Recti.ers	358
	17 Challenges for the Near Future	359
	18 Conclusion	363
	19 End-Notes	363
	Acknowledgments	364
	References	364
	Quantum Transport in Carbon Nanotubes	371
	1 Introduction	371
	2 Synthesis	372
	3 The Structure of Carbon Nanotubes	374
	3.1 Lattice Structure	374
	3.2 Structural Investigations of Carbon Nanotubes	374
	4 Electronic Structure of Nanotubes	378
	4.1 Energy Dispersion and Density of States of Graphene	378
	4.2 Band Structure and Density of States of Carbon Nanotubes	379
	5 Electron Transport Experiments	381
	5.1 Electric Contacts	381
	5.2 Ballistic Transport	383
	5.3 Diffusive Transport	384
	5.4 Effects of the Electron-Electron Interaction	388
	6 Conclusions	395
	Acknowledgements	395
	References	395
	Carbon Nanotube Electronics and Optoelectronics	401
	1 Introduction	401
	2 Schottky Barrier Carbon Nanotube Transistors	402
	2.1 Needle-Like Contact Model	404
	2.2 In.uence of the Contact Geometry	408
	2.3 Effect of Gas Adsorption	410
	2.4 Scaling of the SB-CNFET Performance	413
	2.5 Scaling of the Drain Voltage	418
	2.6 Light-Emission from a SB-CNFET	423
	3 Conclusions and Outlook	426
	Acknowledgements	427
	References	427
	Charge Transport in DNA-based Devices	431
	1 Introduction	431
	2 Direct Electrical Transport Measurements in DNA	435
	2.1 Single Molecules	437
	2.2 Bundles and Networks	451
	2.3 Conclusions from the Experiments about DNA Conductivity	455
	3 Conclusions and Perspectives	456
	Acknowledgements	458
	References	458
	Part III Outlook	465
	CMOL: Devices, Circuits, and Architectures	467
	1 Introduction	467
	2 Devices	469
	3 Circuits	472
	4 CMOL Memories	475
	5 CMOL FPGA: Boolean Logic Circuits	480
	6 CMOL CrossNets: Neuromorphic Networks	487
	7 Conclusions	494
	Acknowledgements	494
	References	494
	Architectures and Simulations for Nanoprocessor Systems Integrated on the Molecular Scale	499
	1 Introduction	499
	2 Starting at the Bottom: Molecular Scale Devices in Device-Driven Architectures for Nanoprocessors	502
	3 Challenges for Nanoelectronics in Developing Nanoprocessors	505
	3.1 Overview	505
	3.2 Challenges Posed by the Use of Conventional Microprocessor Architectures	506
	3.3 Challenges in the Development of Novel Nanoprocessing Architectures	506
	4 A Brief Survey of Nanoprocessor System Architectures	510
	4.1 Overview	510
	4.2 Migration of Conventional Processor Architectures to the Molecular Scale	510
	4.3 Overview of Novel Architectures for Nanoelectronics	513
	5 Principles of Nanoprocessor Architectures Based on FPGAs and PLAs	516
	5.1 Overview	516
	5.2 Description of Regular Arrays, FPGAs, and PLAs: Advantages and Challenges	516
	5.3 The DeHon-Wilson PLA Architecture	517
	6 Sample Simulation of a Circuit Architecture for a Nanowire-Based Programmable Logic Array	519
	6.1 Methodology for the Simulation and Analysis of Nanoprocessors	519
	6.2 Device Models for System Simulation of the DeHon-Wilson NanoPLA	520
	6.3 Simulations and Analyses of the NanoPLA	521
	6.4 Further Implications and Issues for System Simulations	524
	7 Conclusion	525
	References	526
	Index	533
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