相关论文: First-Principles Simulations of Inelastic Electron…
We analyze how functionality could be obtained within single-molecule devices by using a combination of non-equilibrium Green's functions and ab-initio calculations to study the inelastic transport properties of single-molecule junctions.…
We report inelastic electron tunneling spectroscopy (IETS) of multilayer molecular junctions with and without incorporated metal nano-particles. The incorporation of metal nanoparticles into our devices leads to enhanced IET intensity and a…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…
A theoretical analysis of inelastic electron tunneling spectroscopy (IETS) experiments conducted on molecular junctions are presented, where the second derivative of the current with respect to voltage is usually plotted as a function of…
It is widely believed that when a molecule with thiol (S-H) end groups bridges a pair of gold electrodes, the S atoms bond to the gold and the thiol H atoms detach from the molecule. However, little is known regarding the details of this…
We develop a series of propensity rules for interpreting Inelastic Electron Tunneling (IET) spectra of single-molecule transport junctions. IETS has no selection rules, such as those seen in optical, infrared and Raman spectra, because IETS…
The theory of inelastic electron tunneling spectroscopy (IETS) and motions of single adsorbed atoms and molecules on metal surfaces induced by vibrational excitation with a scanning tunneling microscope (STM) is reviewed. The theory of…
We study pentanedithiol molecular junctions formed by means of the break-junction technique with a scanning tunneling microscope at low temperatures. Using inelastic electron tunneling spectroscopy and first-principles calculations, the…
Inelastic Electron Tuneling Spectroscopy (IETS) is a powerful spectroscopy that allows one to investigate the nature of local excitations and energy transfer in the system of interest. We study IETS for Topological Insulators (TI) and…
The role of the tip in inelastic electron tunneling spectroscopy (IETS) performed with scanning tunneling microscopes (STM) is theoretically addressed via first-principles simulations of vibrational spectra of single carbon monoxide (CO)…
Detection of a single nuclear spin constitutes an outstanding problem in different fields of physics such as quantum computing or magnetic imaging. Here we show that the energy levels of a single nuclear spin can be measured by means of…
Scanning tunneling microscope induced light emission from an atomic or molecular junction has been probed from the tunneling to contact regime in recent experiments. There, the intensity of the light emission shows strong correlation with…
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We present a first principles method for calculating the inelastic electron tunneling spectroscopy (IETS) on gated graphene. We reproduce experiments on pristine graphene and point out the importance of including several phonon modes to…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Inelastic electron tunneling spectroscopy (IETS) is a powerful measurement technique often used in scanning tunneling spectroscopy to probe excited states of various nanostructures, e.g., the magnetic properties of complex spin systems. The…
Molecular nanowires in which a single molecule bonds chemically to two metal electrodes and forms a stable electrically conducting bridge between them have been studied intensively for more than a decade. However the experimental…
We examine theoretically the effects of the bonding geometries at the gold-thiol interfaces on the inelastic tunneling spectra of propanedithiolate (PDT) molecules bridging gold electrodes and show that inelastic tunneling spectroscopy…
We discuss a theoretical description of the inelastic electron tunneling spectra (IETS) of a magnetic nanosystem (an atom or a molecule) adsorbed on a solid surface measured in a scanning tunneling microscope (STM). We represent the…
Introduction (2) Experimental background: Test beds (8) Theoretical approaches: A microscopic model(10) The electron-phonon coupling(14)Time and energy scales(15) Theoretical methods(19)Numerical calculations(28) Incoherent vs. coherent…