Related papers: Correlation of Vibrational Excitations and Electro…
We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF$_3$Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric…
Access to magnetic excitation spectra of single atoms deposited on surfaces is nowadays possible by means of low-temperature inelastic scanning tunneling spectroscopy. We present a first-principles method for the calculation of inelastic…
The vibrations of a coupled pair of isotropic silver spheres are investigated and compared with the vibrations of the single isolated spheres. Situations of both strong coupling and also weak coupling are investigated using continuum…
The effect of molecular vibrations on electronic transport is investigated with the smallest fullerene C20 bridge, utilizing the Keldysh nonequilibrium Green's function techniques combined with the tight-binding molecular-dynamics method.…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
Carbon $1s$ core-hole excitation of the molecular anion C$_2^-$ has been experimentally studied at high resolution by employing the photon-ion merged-beams technique at a synchrotron light source. The experimental cross section for…
The toolbox for imaging molecules is well-equipped today. Some techniques visualize the geometrical structure, others the electron density or electron orbitals. Molecules are many-body systems for which the correlation between the…
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)…
Electron scattering is a tool that can provide relatively clean view of the nuclear structure in both ground and excited states, as it depends on the well-known electromagnetic interaction. But since the common expressions for its cross…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Topological semimetals with different types of band crossings provide a rich platform to realize novel fermionic excitations, known as topological fermions. In particular, some fermionic excitations can be direct analogues of elementary…
Individual magnetic molecules are promising building blocks for quantum technologies because of their chemical tunability, nanoscale dimensions, and ability to self-assemble into ordered arrays. However, harnessing their properties in…
The electronic structure of nanoscopic oxide-coated aluminum islands is investigated using a tight-binding model that incorporates the geometry, chemistry and disorder of the particle. The oxide coat is found to significantly increase the…
Probing optical excitations with high resolution is important for understanding their dynamics and controlling their interaction with other photonic elements. This can be done using state-of-the-art electron microscopes, which provide the…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
Here we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current-voltage and conductance-voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot…
The role of multimode vibrational dynamics in electron transport through single molecule junctions is investigated. The study is based on a generic model, which describes charge transport through a single molecule that is attached to metal…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
Core-satellite structures are known to exhibit magnetic modes at optical frequencies and their characterization is important for the development of metamaterials and metafluids. We develop a finite-difference time-domain electrodynamics…
The advent of milli-kelvin scanning tunneling microscopes (STM) with inbuilt magnetic fields has opened access to the study of magnetic phenomena with atomic resolution at surfaces. In the case of single atoms adsorbed on a surface, the…