Related papers: Model potential for the description of metal/organ…
Water at solid surfaces is key for many processes ranging from biological signal transduction to membrane separation and renewable energy conversion. However, under realistic conditions, which often include environmental and surface charge…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
We propose that the pseudogap state observed in the transition metal oxides can be explained by a three-dimensional flux state, which exhibits spontaneously generated currents in its ground state due to electron-electron correlations. We…
We propose a hypothesis that the potential energy surface (PES) of interlayer interaction in diverse 2D materials can be universally described by the first spatial Fourier harmonics. This statement (checked previously for the interactions…
We study the origin of interface states in carbon nanotube intramolecular junctions between achiral tubes. By applying the Born-von Karman boundary condition to an interface between armchair- and zigzag-terminated graphene layers, we are…
We report the results of X-ray spectroscopy and Raman measurements of as-prepared graphene on a high quality copper surface and the same materials after 1.5 years under different conditions (ambient and low humidity). The obtained results…
We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…
Vertex Models, as used to describe cellular tissue, have an energy controlled by deviations of each cell area and perimeter from target values. The constrained nonlinear relation between area and perimeter leads to new mechanical response.…
There are various methods for modeling phase transformations in materials science, including general classes of phase-field methods and reactive diffusion methodologies, which most importantly differ in their treatment of interface energy.…
In this work we present the electronic band structure for (001)--CdTe interfaces with some other II--VI zinc blende semiconductors. We assume ideal interfaces. We use tight binding Hamiltonians with an orthogonal basis ($s p^3 s^*$). We…
Many intercalation compounds possess layered structures or inter-penetrating lattices that enable phase separation into three or more stable phases, or "stages," driven by competing intra-layer and inter-layer forces. While these structures…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
Metal/graphene interfaces generated by electrode deposition induce barriers or potential modulations influencing the electronic transport properties of graphene based devices. However, their impact on the local mechanical properties of…
Image potential states (IPSs) are electronic states localized in front of a surface in a potential well formed by the surface projected bulk band gap on one side and the image potential barrier on the other. In the limit of a…
A computational approach for predictive simulations of the nanoscale morphology in the early steps of the formation of the interface between metals and organic molecular semiconductors is presented. Despite the relevance of the…
A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene.…
We study electronic structures at an interface between a topological insulator and a ferromagnetic insulator by using three-dimensional two-band model. In usual ferromagnetic insulators, the exchange potential is much larger than the bulk…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…