Related papers: Intermolecular interactions and substrate effects …
We present a general model study of surface-enhanced resonant Raman scattering and fluorescence, focusing on the interplay between electromagnetic (EM) effects and the molecular dynamics as treated by a density matrix calculation. The model…
The electronic properties of the two-dimensional (2D) $\alpha$ phase of antimonene are unique, featuring unpinned Dirac cones that can be moved with strain. Here we investigate the structural and electronic properties of an epitaxial 2D…
Single-ion magnetic anisotropy in molecular magnets leads to spin flip excitations that can be measured by inelastic scanning tunneling microscope (STM) spectroscopy. Here I present a semi ab initio scheme to compute the spectral features…
Electric field noise is a hinderance to the assembly of large scale quantum computers based on entangled trapped ions. Apart from ubiquitous technical noise sources, experimental studies of trapped ion heating have revealed additional…
The influence of long-term ageing (about one year) on the Raman scattering (RS) spectra and the temperature dependence of conductivity has been studied in two series of monolayer graphene samples irradiated by different doses of C$^{+}$ and…
We discuss theoretically a ferromagnetic monolayer with an interfacial Dzyaloshinskii-Moriya interaction (iDMI) and a small axial anisotropy. It is shown that the system has a long-period cycloid magnetic order slightly distorted by the…
An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…
We study the infrared cyclotron resonance of high mobility monolayer graphene encapsulated in hexagonal boron nitride, and simultaneously observe several narrow resonance lines due to interband Landau level transitions. By holding the…
The growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid molecules are employed as model systems, we…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
The electronic and the optical properties of metallic nitride (MN) monolayers are studied using a DFT formalism. In most of these monolayers, the electron density of the metallic atoms is much higher than that of the nitride atoms, and…
The effect of Mn intercalation on the atomic, electronic and magnetic structure of the graphene/Cu(111) interface is studied using state-of-the-art density functional theory calculations. Different structural models of the…
Molybdenum disulfide (MoS$_2$) has attracted interest owing to its strain-tuned electronic and optical properties, making it a promising candidate for applications in strain engineering devices. In this study, we investigate the effect of…
The electronic structure of a monolayer of single-molecule magnets Mn$_{12}$ on a Au(111) surface is studied using spin-polarized density-functional theory. The Mn$_{12}$ molecules are oriented such that the magnetic easy axis is normal to…
Understanding interlayer and intralayer coupling in two-dimensional layered materials (2DLMs) has fundamental and technological importance for their large-scale production, engineering heterostructures, and development of flexible and…
Magnetic anisotropy is a key parameter to describe the exchange bias effect in heterostructures. In this paper, we describe explicit density functional calculations of the magnetic structure of an interface between the industrially…
The intercalation of Eu underneath Gr on Ir(111) is comprehensively investigated by microscopic, magnetic, and spectroscopic measurements, as well as by density functional theory. Depending on the coverage, the intercalated Eu atoms form…
In this work, we demonstrate the tunability of electronic properties of Si/SiO2 substrate by molecular and ionic surface modifications. The change in the electronic properties such as the work function (WF) and electron affinity (EA), were…
We employ angle-resolved photoemission spectroscopy (ARPES) to investigate the electronic structures of two rotational variants of epitaxial, single-layer graphene on Ir(111). As grown, the more-abundant R0 variant is nearly charge-neutral,…