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¡¾Ó¢ÃÀ×îн̲ġ¿¡¶Transport Properties of Molecular Junctions_2013¡·¡¾ÒÑËÑË÷£¬ÎÞÖØ¸´¡¿ . ÎÒµÄÕâ±¾Ê飺 2013Ä꣬350Ò³£¬PDF£¬ 6.4 MB¡£ Language: English Õâ±¾Ê飬ĿǰÔÚÍøÉÏÊÛ¼Û£¬Ï൱ÓÚÈËÃñ±Ò1350Ôª¡£ ÏêÇé¿É¼ûÁ´½Ó£ºhttp://www.springer.com/material ... k/978-1-4614-8010-5 . ·âÃæ£º ¡£ ¡£ ¼ò½é£º Gives an overview of the main physical mechanisms that control electron transport and the main characteristics of metal-molecule-metal junctions Discusses nanoelectronic applications of molecular junctions and similar systems Appendices contains MATLAB code used in the creation of the text A comprehensive overview of the physical mechanisms that control electron transport and the characteristics of metal-molecule-metal (MMM) junctions is presented. As far as possible, methods and formalisms presented elsewhere to analyze electron transport through molecules are avoided. This title introduces basic concepts¡ªa description of the electron transport through molecular junctions¡ªand briefly describes relevant experimental methods. Theoretical methods commonly used to analyze the electron transport through molecules are presented. Various effects that manifest in the electron transport through MMMs, as well as the basics of density-functional theory and its applications to electronic structure calculations in molecules are presented. Nanoelectronic applications of molecular junctions and similar systems are discussed as well. Molecular electronics is a diverse and rapidly growing field. Transport Properties of Molecular Junctions presents an up-to-date survey of the field suitable for researchers and professionals. ============================== Ŀ¼ 1 General Description . . . . . . .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1.1 Conduction and Electron Current Through a Single Molecule . . . . . . 1 1.2 Gating and Electric Potential on the Bridge . . . . . . . . . . . . . . . . . . . . 8 1.3 Electron¨CElectron Interactions: Coulomb Blockade . . . . . . . . . . . . . 12 1.4 Dephasing .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 1.5 Electron¨CPhonon Interactions .. . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 1.6 Spin Transport . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . 23 1.7 Building of Metal¨CMolecule¨CMetal Junctions . . . . . . . . . . . . . . . . . . . . 28 1.8 Characterization of Molecular Junctions . . . . . . . . . . . . . . . . . . . . . . 33 2 Transport Theory . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . 39 2.1 Retarded and Advanced Green¡¯s Functions for Electrons Traveling Through a MMM Junction .. . . . . . . . . . . . . . . . . . . . . . 39 2.2 The Green¡¯s Function for the Atomic Wire; an Analytical Example . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . 47 2.3 Electron Transmission and Landauer Expression for the Current Through a MMM Junction . . . . . . . . . . . . . . . . . . . 52 2.4 Electron Transport Through a Junction as a Multichannel Scattering Problem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 56 2.5 Nonequilibrium Green¡¯s Functions Formalism . . . . . .. . . . . . . . . 64 2.6 Rate Equations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 73 3 Ballistic Transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 79 3.1 Charge Transfer and Electrostatic Potential Distribution in Unbiased Junctions . . . . . . . . . . . . . . . . . . . . . . . . . 79 3.2 Electric Charge and Potential Distribution Over a Biased MMM Junction: Current Rectification . . . . . . . . . . . . . . . . . . . . . . . . 84 3.3 Fano Resonances . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90 3.4 Simmons Model for Electron Transport Through Molecular Insulators .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93 3.5 Conformational Gating of Molecular Bridges. . . . . . . . . . . . . . . . . 99 3.6 Effect of the Electronic Structure of the Leads on the Electron Transport Through a Junction: Negative Differential Resistance . . . . . . . . . . . . . . . . . . . . . . . . . . . 102 3.7 Coulomb Blockade and Charge Oscillations: NEGF Approach .. . . . 105 3.8 Coulomb Blockade: Multielectron Master Equations Approach . . . . 110 3.9 Transport Through Magnetic Molecules . . . . . . . . . . . . . . . . . . . . 115 3.10 Kondo Effect . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 119 3.11 Kondo Effect in Nonequilibrium Quantum Dots . . . . . . . . . . . . . 126 4 Inelastic Transport . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 133 4.1 Vibration-Induced Features in the Electron Conductance and Current ThroughMMM Junctions . . . . . . . . . . . . . . . . . . . . . . . . 133 4.2 Vibration-Induced Features in the Inelastic Electron Tunneling Spectra (IETS) . . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . 139 4.3 The Effect of Molecular Vibrations on the Coulomb Blockade and Kondo Anomaly . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 148 4.4 Dissipative Transport: Direct Coupling of the Molecular Bridge to the Phonon Bath . . . . . . . . . . . . . . . . . . . . . .. . . . . . . . . . . 153 4.5 Dissipative Transport: Indirect Coupling of the Molecular Bridge to Thermal Phonons .. . . . . . . . . . . . . . . . . . . 158 4.6 Current Fluctuations .. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 163 4.7 Heat Transfer, Thermal Conductance, and Thermopower . . . . . . . 168 4.8 Polaron Effects: Hysteresis, Switching and Negative Differential Resistance . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 175 4.9 Molecular Junction Conductance and Long Range Electron Transfer Reactions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 178 5 Electronic Structure Calculations in Molecules . . . . . . . . . . . .. . . . . . 183 5.1 Kohn¨CSham Equations . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . 183 5.2 Approximations for the Exchange-Correlation Energy Term . . . . . 192 5.3 Long-Range Interactions in the DFT . . . . . . . . . . . . . . . . . . . . . . . 196 5.4 Excitation Energies . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 200 5.5 Time-Dependent DFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 204 5.6 Dielectric Response of Fullerenes . . . . . . . . . . . . . . . . . . . . .. . . . . 207 5.7 Density-Functional-Based Investigations of Molecular Magnets . . . 212 5.8 Photoexcitation of the Light-Harvesting Carotenoid-Porphyrin-C60 Molecular Triad. . . . . . . . . . . . . . . . .. . . . . 217 5.9 Specifics of the Electron Structure Calculations for MMM Junctions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 221 6 Nanoelectronic Applications of Molecular Junctions . . . . . . . . .. . . . . . 231 6.1 Field-Effect Transistors.. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 231 6.2 Single-Molecule Diodes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 239 6.3 Quantum Dots and Carbon Nanotubes as Switches and Memory Elements. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . . 242 6.4 Molecular Switches and Memories . . . . . . . . . . . . . . . . . . . . . . . . . 248 6.5 Chemoselective Sensors . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 255 6.6 Thermoelectric Devices . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . 262 6.7 Molecules on Silicon Surfaces . . . . . . . . . . . . . . . . . . . . . . . . . . . . 268 7 Conclusion. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 273 A MATLAB Codes Used to Generate Text Figures . . . . . . . . . . . .. . . . . 277 References. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 307 Index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .. . . . . 335 ========================= ¾´Çë¸÷λÅóÓÑ£¬ÏÂÔØÖ®ºó£¬¸ø¸ö»ØÌûÆÀ¼Û¡£ÎÒÒ²ºÃ¼ÌÐøÍÆ³öÏÂÒ»¸ö×îпƼ¼Êé¼®¡£ ==================================== ¸Ðл¸÷λÅóÓѵÄÖ§³Ö£¡Ð»Ð»»ØÌûÆÀ¼Û£¡ (¼´Ê¹²»ÏÂÔØ£¬Ò²¿ÉÒÔÆÀ¼Û¡£) --------------------------------------------------- [ Last edited by star_zhang on 2013-9-16 at 01:35 ] |
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