Related papers: Variations of vibronic states in densely-packed st…

Molecules consisting of a donor and an acceptor moiety can exhibit large intrinsic dipole moments. Upon deposition on a metal surface, the dipole may be effectively screened and the charge distribution altered due to hybridization with…

The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…

Modulation of electronic properties of materials by electric fields is central to the operation of modern semiconductor devices, providing access to complex electronic behaviors and greater freedom in tuning the energy bands of materials.…

We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…

We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…

We show the existence of ultra-long-range giant dipole molecules formed by a neutral alkali ground state atom that is bound to the decentered electronic wave function of a giant dipole atom. The adiabatic potential surfaces emerging from…

The discrete and charge-separated nature of matter - electrons and nuclei - results in local electrostatic fields that are ubiquitous in nanoscale structures and are determined by their shape, material, and environment. Such fields are…

We study statistical properties of vibrated granular monolayers using molecular dynamics simulations. We show that at high excitation strengths, the system is in a gas state, particle motion is isotropic, and the velocity distributions are…

The present work reports about the dynamics of a collection of randomly distributed, and randomly oriented, oscillators in 3D space, coupled by an interaction potential falling as $1/r^3$, where r stands for the inter-particle distance.…

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…

We theoretically investigate the properties of highly polar diatomic molecules containing $^2S$-state transition-metal atoms. We calculate potential energy curves, permanent electric dipole moments, spectroscopic constants, and leading…

Van der Waals heterostructures composed of transition metal dichalcogenide monolayers (TMDs) are characterized by their truly rich excitonic properties which are determined by their structural, geometric and electronic properties: In…

We investigate the impact of combined electric and magnetic fields on the structure of ultralong-range polar Rydberg molecules. Our focus is hereby on the parallel as well as the crossed field configuration taking into account both the…

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…

Scanning tunneling spectroscopy requires the application of a potential difference between the sample and a tip. In metal-vacuum-metal junctions, one can safely assume that the potential is constant along the metallic substrate. Here, we…

Quasimolecules, which consist of two differently excited atoms in a resonantly excited gas, are considered. The energy of dissociation and typical sizes of such molecules are calculated in the first order of quantum-mechanical perturbation…

Modeling the dielectric behavior of molecular materials made up of large pi-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and…

We analyze the interplay between vibrational and electronic degrees of freedom in charge transport across a molecular single-electron transistor. We focus on the wide class of molecules which possess quasi-degenerate vibrational…

Two-component Bose-Einstein condensates in the miscible phase can support polarization solitary waves, known as magnetic solitons. By calculating the interaction potential between two magnetic solitons, we elucidate the mechanisms and…

Molybdenum disulfide, MoS2, has recently gained considerable attention as a layered material where neighboring layers are only weakly interacting and can easily slide against each other. Therefore, mechanical exfoliation allows the…