Related papers: Model potential for the description of metal/organ…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
In molecular electronic conduction, exotic lattice morphologies often give rise to exotic behaviors. Among 2D systems, graphene is a notable example. Recently, a stable amorphous version of graphene called Monolayer Amorphous Carbon (MAC)…
Although free electron models have been established in order to capture the essential physics of interfacial and bulk properties in metals, some issues still remain regarding the application of free electron models to thin metal films. One…
We report a new Quantum Mechanical/Molecular Dynamics (QM/MD) simulation loop to model the coupling between the electron and atom dynamics in solid/liquid interfacial systems. The method can describe simultaneously both the quantum…
An electric charge near the surface of a topological insulator (TI) induces an image magnetic monopole. Here we study the spectra of hydrogenlike ions near the surface of a planar TI, taking into account the modifications which arise due to…
Van der Waals assembly enables exquisite design of electronic states in two-dimensional (2D) materials, often by superimposing a long-wavelength periodic potential on a crystal lattice using moir\'e superlattices. Here we show that…
Valley-dependent topological physics offers a promising avenue for designing nanoscale devices based on gapless single-layer graphene. To demonstrate this potential, we investigate an electrical bias-controlled topological discontinuity in…
The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…
The crystal structure of a material creates a periodic potential that electrons move through giving rise to the electronic band structure of the material. When two-dimensional materials are stacked, the twist angle between the layers…
Bilayer graphene with an interlayer potential difference has an energy gap and, when the potential difference varies spatially, topologically protected one-dimensional states localized along the difference's zero-lines. When disorder is…
We present computer simulations of the vapour-nematic interface of the Gay-Berne model. We considered situations which correspond to either prolate or oblate molecules. We determine the anchoring of the nematic phase and correlate it with…
Since metallic surface states on (111) noble metals are free-electron like, their propagators can be evaluated analytically. Since they are well-screened, one can use simple tight-binding formalism to study their effects. The needed phase…
The intercalation of different species in graphene-metal interfaces is widely used to stabilise the artificial phases of different materials. However, formation of the surface alloys upon the guest-metal intercalation is still an open…
Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…
The role of graphene in mediating the exchange interaction is theoretically investigated when it is placed between two ferromagnetic dielectric materials. The calculation based on a tight-binding model illustrates that the magnetic…
By utilizing the current transients in scanning tunneling spectroscopy, the local interfacial electronics between multiwalled carbon nanotubes and several supporting substrates has been investigated. Voltage offsets in the tunneling spectra…
The atomistic structure of the graphene buffer layer on Si-terminated SiC is studied using a modified environment-dependent interatomic potential (EDIP). The investigation of equilibrium state by conjuguate gradients suffers from a complex…
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
In highly correlated systems one can define an optical self energy in analogy to its quasiparticle (QP) self energy counterpart. This quantity provides useful information on the nature of the excitations involved in inelastic scattering…