First-Principles Calculations of Quantum Transport in Single Molecule
スポンサーリンク
概要
- 論文の詳細を見る
We present first-principles calculations of ballistic electron transport in a single molecule between electrodes. The electronic states are calculated using a numerical pseudo atomic orbital basis set in the framework of the density functional theory, and the transport properties are calculated using the Green's function method. We show the conductance of a benzene dithiolate molecule and a fullerene between electrodes, and reveal the transport properties of the systems.
- Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
- 2006-03-15
著者
-
HIROSE Kenji
Fundamental and Environmental Research Laboratories, NEC Corporation
-
KOBAYASHI Nobuhiko
Nanotechnology Research Institute (NRI), National Institute of Advanced Industrial Science and Techn
-
Ozaki Taisuke
Research Center For Integrated Science Jaist
-
Tagami Katsunori
Department Of Molecular Engineering Graduate School Of Bioscience And Biotechnology Tokyo Institute
-
Tagami Katsunori
Department of Nanoscience and Nanoengineering, Graduate School of Science and Engineering, Waseda University, 513 Waseda Tsurumaki-cho, Shinjuku-ku, Tokyo 162-0041, Japan
-
Tsukada Masaru
Department of Nanoscience and Nanoengineering, Graduate School of Science and Engineering, Waseda University, 513 Waseda Tsurumaki-cho, Shinjuku-ku, Tokyo 162-0041, Japan
-
Tsukada Masaru
Department of Nano-Science and Nano-Engineering, Waseda University, 513 Waseda Tsurumaki-cho, Shinjuku-ku, Tokyo 162-0041, Japan
関連論文
- Theory of Microscopic Mechanism and Related Exotic Phenomena of Scanning Tunneling Microscopy
- Theory of Scanning Tunneling Microscopy/Spectroscopy for Adsorbed Surfaces and Layer Crystal Surfaces
- Band Structures of Periodic Carbon Nanotube Junctions and Their Symmetries Analyzed by the Effective Mass Approximation
- First Principles Study of the Effect of Tip Shape on Scanning Tunneling Microscopy Images
- Numerical Simulation of the Single Electron Tunneling Processes in the Scanning Tunneling Spectroscopy through Metal Fine Particle
- Model Potential for the Dimer System on the Si(001) Surface Improved by a First-Principles Calculation and Structural Fluctuation Studied by a Monte Carlo Simulation(Condensed Matter : Structure, Mechanical and Thermal Properties)
- 20pYA-7 金属-ベンゼンサンドイッチクラスター
- Tailoring Magnetic Properties in Transition Metal-Benzene Sandwich Clusters : Ways to Design Molecular Magnets(Atomic and molecular physics)
- Theoretical Analysis of Magnetic Coupling in Sandwich Clusters V_n(C_6H_6)_(Atomic and molecular physics)
- Conductance through Atoms: Dot or Channel
- Time-Fluctuation of the Dimer Structure on a Ge(001) Surface Studied by a Monte Carlo Simulation and a First-Principles Calculation
- The Acceptor States in Tellurium
- Variational Calculation of Acceptor States in Tellurium
- Numerical Method for Local Density of States and Current Density Decomposed into Eigenchannels in Multichannel System
- Combined OPW-TB Method for the Band Calculation of Layer-Type Crystals. II. : The Band Structure of Graphite
- Combined OPW-TB Method for the Band Calculation of Layer-Type Crystals. I. : General Formalism and Application to the π Band of Graphite
- Theory of Quantum Conductance of Atomic and Molecular Bridges
- Theoretical Analysis of Tip Effect on Noncontact Atomic Force Microscopy Image of Si(100) 2×1 : H Surface(Surfaces, Interfaces, and Films)
- Large Loop Current Induced Inside the Molecular Bridge
- Theory of Atomic and Electronic Processes Induced by the Tip of SPM
- Finite Element Approach for Simulating Quantum Electron Dynamics in a Magnetic Field : Condensed Matter: Electronic Properties, etc.
- On the Tail States of the Landau Subbands in MOS Structures under Strong Magnetic Field
- Interpretation of Frictiomal-Force Microscopy Images Based on the Two-Dimensional Stick-Slip Motion of the Tip Atom
- Molecular Orbital Theory of Field Evaporation
- Theoretical Simulation of Atomic Force Microscope Based on Cluster Models
- New Method for Noncontact Atomic Force Microscopy Image Simulations
- Microscopic Theory of a Critical Temperature of Superconducting Superlattices
- Large-Scale Electronic-Structure Calculations Based on the Adaptive Finite-Element Method
- Cantilever dynamics beyond the steady state approximation
- Effect of Microscopic Nonconservative Process on Noncontact Atomic Force Microscopy
- A Tight-Binding Study of Chemical Interaction of Nanotube Tip with Si(001) Surface : Condensed Matter: Electronic Properties, etc.
- Simulated Noncontact Atomic Force Microscopy Images of Si(001)Surface with Silicon Tip
- Fourier Expansion Method for Noncontact Atomic Force Microscopy Image Simulations : Application to Si(111)√ × √-Ag Surface
- Dihydrides Accelerate Vibrational Relaxation on Si(001)/H Surfaces
- Nonlinear Effects on Vibrational Energy Transfer on Si(001)/H Surfaces
- Effect of Microscopic Tip Electronic State on STM Image of Graphite
- First-Principles Theory of Electronic States under Strong Field and Current and Its Application to Scanning Tunneling Microscopy
- 23pW-5 Concepts and Applications of Noncontact Dissipation Force Microscopy
- Theoretical Prescriptions for Improving Conductances of Short DNA Segments Sandwiched between Metal Electrodes
- Fast and Stable Method for Simulating Quantum Electron Dynamics
- Theoretical Study of Crystal Structures and Energy Bands of Polyacene and Pentacene Derivatives(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
- Effects of H-H Interactions on Vibrational Spectra of Si(001)/H Surfaces
- Theory of Dissipative Electron Transfer of a Molecule at the Interface
- Simulation of Noncontact Atomic Force Microscopy of Hydrogen- and Methyl-Terminated Si(001) Surfaces
- Quenching Mechanism of Mechanically Compressed Green Fluorescent Protein Studied by CASSCF/AM1
- Theoretical Study of Silicon Adatom Transfer from the Silicon Surface in Scanning Tunneling Microscopy ( Scanning Tunneling Microscopy)
- Theoretical Study of Current and Barrier Height between Alurninum Tip and Silicon Surface in Scanning Tunneling Microscopy
- Adsorption of Benzene on Si(001) from Noncontact Atomic Force Microscopy Simulation
- Quantum Transport Through Multiterminal Phenalenyl Molecular Bridges
- Theoretical Analyses of Cantilever Oscillation for Dynamic Atomic Force Microscopy in Liquids
- First-Principles Calculations of Quantum Transport in Single Molecule
- Theory of Quantum Conductance of Atomic and Molecular Bridges