Related papers: Point defect formation energies in graphene from d…

We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…

Chemical vapor deposition (CVD) has been proposed for large-scale graphene synthesis for practical applications. However, the inferior electronic properties of CVD graphene are one of the key problems to be solved. In this study, we present…

Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…

Molecules intercalating two-dimensional (2D) materials form complex structures that have been mostly characterized by spatially averaged techniques. Here we use aberration-corrected scanning transmission electron microscopy and…

Using scanning tunneling microscopy (STM) and Fourier Transform STM (FT-STM), we have studied a point defect in an epitaxial graphene sample grown on silicon carbide substrate. This analysis allows us to extract the quasiparticle energy…

We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…

We have performed a thorough computational study to assess the accuracy of density functional theory (DFT) methods in describing the interactions of CO2 with model alkali-earth-metal (AEM, Ca and Li) decorated carbon structures, namely…

The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing to the difficulty in theoretically predicting its…

We calculate transversal flexoelectric coefficients along the principal directions for fifty select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups…

We have calculated the exchange, correlation, and total electronic energy of a realistic InAs self-assembled quantum dot embedded in a GaAs matrix as a function of the number of electrons in the dot. The many-body interactions have been…

The stochastic density functional theory (sDFT) has exhibited advantages over the standard Kohn-Sham DFT method and has become an attractive approach for large-scale electronic structure calculations. The sDFT method avoids the expensive…

We study how the Fermi energy of a graphene monolayer separated from a conducting substrate by a dielectric spacer depends on the properties of the substrate and on an applied voltage. An analytical model is developed that describes the…

The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…

A Shadow Wave Function (SWF) is employed along with Variational Monte Carlo techniques to describe the ground state properties of solid molecular para-hydrogen. The study has been extended to densities below the equilibrium value, to obtain…

We investigate Machine-Learned Force Fields (MLFFs) trained on approximate Density Functional Theory (DFT) and Coupled Cluster (CC) level potential energy surfaces for the carbon diamond and lithium hydride solids. We assess the accuracy…

We report on the structural and transport properties of the smallest dislocation loop in graphene, known as a flower defect. First, by means of advanced experimental imaging techniques, we deduce how flower defects are formed during…

In this work, we investigate dispersion interactions in a selection of atomic, molecular, and molecule-surface systems, comparing high-level correlated methods with empirically-corrected density functional theory (DFT). We assess the…

A thorough understanding of the electronic structure is a necessary first step for the design of nanoelectronics, chemical/bio-sensors, electrocatalysts, and nanoplasmonics using graphene. As such, theoretical spectroscopic techniques to…

The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. These calculations…

Principal structural defects in graphene layers, synthesized on a carbon-terminated face, i.e. the SiC(000) face of a 4H-SiC substrate, are investigated using microscopic methods. Results of high-resolution transmission electron microscopy…