Related papers: Voltage tuning of vibrational mode energies in sin…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (B\^aldea, I, \emph{Phys.\ Chem.\ Chem.\ Phys.}\ {\bf 2014}, 16, 25942-25949) have addressed the…
The rational design of single molecule electrical components requires a deep and predictive understanding of structure-function relationships. Here we explore the relationship between chemical substituents and the conductance of…
We unravel the critical role of vibrational mode softening in single-molecule electronic devices at high bias. Our theoretical analysis is carried out with a minimal model for molecular junctions, with mode softening arising due to…
We investigate electron transport through a mixed-valence molecular complex in which an excess electron can tunnel between hetero-valent transition metal ions, each having a fixed localized spin. We show that in this class of molecules the…
Electrically connected and plasmonically enhanced molecular junctions combine the optical functionalities of high field confinement and enhancement (cavity function), and of high radiative efficiency (antenna function) with the electrical…
Chemisorbed molecules at a fuel cell electrode are a very sensitive probe of the surrounding electrochemical environment, and one that can be accurately monitored with different spectroscopic techniques. We develop a comprehensive…
The simplicity of single-molecule junctions based on direct bonding of a small molecule between two metallic electrodes make them an ideal system for the study of fundamental questions related to molecular electronics. Here we study the…
In conventional optical Stark-shift spectroscopy, molecules are exposed to spatially homogeneous static electric fields that shift the energies of their spectral lines. These shifts are attributed to the molecular electronic properties,…
We show that the combination of molecular chirality and phase-controlled driving can lead to rectification of vibrational energy transfer. We demonstrate this effect using classical models of (1) a single helical chain and (2) a more…
This thesis investigates the mechanically controlled break junctions, with a particular emphasis on elucidating the behaviour of molecular currents at room temperature. The core of this experimental investigation involves a detailed…
Molecular junctions are a versatile test bed for investigating thermoelectricity on the nanoscale1-10 and contribute to the design of new cost-effective environmentally-friendly organic thermoelectric materials11. It has been suggested that…
We demonstrate a device geometry for single-molecule electronics experiments that combines both the ability to adjust the spacing between the electrodes mechanically and the ability to shift the energy levels in the molecule using a gate…
The interplay between discrete vibrational and electronic degrees of freedom directly influences the chemical and physical properties of molecular systems. This coupling is typically studied through optical methods such as fluorescence,…
We study inelastic vibration-assisted charge transfer effects in two-site molecular junctions, focusing on signatures of vibrational anharmonicity on the electrical characteristics and the thermoelectric response of the junction. We…
A coherent control scheme for the population distribution in the vibrational states of nonpolar molecules is proposed. Our theoretical analysis and results of numerical simulations for the interaction of the hydrogen molecular ion in its…
We study the model of a molecular switch comprised of a molecule with a soft vibrational degree of freedom coupled to metallic leads. In the presence of strong electron-ion interaction, different charge states of the molecule correspond to…
The transport properties of a CNT capacitively coupled to a molecule vibrating along one of its librational modes are studied and its transport properties analyzed in the presence of an STM tip. We evaluate the linear charge and thermal…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
We measure electron tunneling in single-molecule transistors made from C_{140}, a molecule with a mass-spring-mass geometry chosen as a model system to study electron-vibration coupling. We observe vibration-assisted tunneling at an energy…