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Within the framework of a model representing the potential of a graphene sheet U(z) as an electro-neutral layer formed by smeared carbon atoms, the effect of this potential on spectral characteristics of atoms adsorbed on a graphene sheet…
The interaction energy between a water molecule and graphitic structured clusters terminated by hydrogen atoms is analyzed by ab initio methods and decomposed into electrostatic, induction, Pauli repulsion, and correlation energy…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
We investigate the in-plane oscillations of the relaxed shape graphene due to externally applied tensile edge stress along both the armchair and zigzag directions. We show that the total elastic energy density is enhanced with temperature…
Bilayer graphene is a maturing material platform for gate-defined quantum dots that hosts long-lived spin and valley states. Implementing solid-state qubits in bilayer graphene requires a fundamental understanding of such confined…
We investigate the possibility of non-destructive electron diffraction imaging of a single molecule to determine its structure. The molecular specimen will be held on a free-standing sheet of graphene. Due to the high conductivity of…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…
We study the ground-state properties of a double layer graphene system with the Coulomb interlayer electron-electron interaction modeled within the random phase approximation. We first obtain an expression of the quantum capacitance of a…
We present a novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
Matter described by Quantum Chromodynamics (QCD), the theory of strong interactions, may undergo phase transitions when its temperature and the chemical potentials are varied. QCD at finite temperature is studied in the laboratory by…
Carbon quantum dots (CQDs) are a promising material for electronic applications due to their easy fabrication and interesting semiconductor properties. Further, CQDs exhibit quantum confinement and charging effects, which may lead not only…
We investigate the charging energy level statistics of disordered interacting electrons in quantum dots by numerical calculations using the Hartree approximation. The aim is to obtain a global picture of the statistics as a function of…
Graphene is an ideal platform to study the coherence of quantum interference pathways by tuning doping or laser excitation energy. The latter produces a Raman excitation profile that provides direct insight into the lifetimes of…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
The electrical characterisation of graphene, either in plane sheets or in properly geometrised form can be approached using non-contact methods already employed for thin film materials. The extraordinary thinness (and, correspondingly, the…
We report on measurements of the quantum capacitance in graphene as a function of charge carrier density. A resonant LC-circuit giving high sensitivity to small capacitance changes is employed. The density of states, which is directly…
The spatial arrangement of adsorbates deposited onto a clean surface in vacuum typically cannot be reversibly tuned. Here we use scanning tunneling microscopy to demonstrate that molecules deposited onto graphene field-effect transistors…
We demonstrate here that a chain of Bilayer Graphene Quantum Dots (BLGQDs) can realize topological quantum matter by effectively simulating a spin-1 chain that hosts the Haldane phase within a specific range of parameters. We describe a…
We present a simulation method to study electrolyte solutions in a dielectric slab geometry using a modified 3D Ewald summation. The method is fast and easy to implement, allowing us to rapidly resum an infinite series of image charges. In…