相关论文: Registry dependent potential for interfaces of gol…
In the present work, the formation of silver and copper nanostructures on highly oriented pyrolytic graphite (HOPG) modified with self-assembled gold nanoparticles (Au NPs) is demonstrated. Surface patterning with nanometer resolution was…
The electrified solid-liquid interface plays an essential role in many renewable energy-related applications, including hydrogen production and utilization. Limitations in computational modelling of the electrified solid-liquid interface…
The topology of closed manifolds forces interacting charges to appear in pairs. We take advantage of this property in the setting of the conformal boundary of $\mathrm{AdS}_5$ spacetime, topologically equivalent to the closed manifold…
The phase diagram of isotropically expanded graphene cannot be correctly predicted by ignoring either electron correlations, or mobile carbons, or the effect of applied stress, as was done so far. We calculate the ground state enthalpy (not…
$\mathrm{Ga}_{2}\mathrm{O}_{3}$ is a wide-bandgap semiconductor of emergent importance for applications in electronics and optoelectronics. However, vital information of the properties of complex coexisting $\mathrm{Ga}_{2}\mathrm{O}_{3}$…
Recently, a new carbon 3D carbon allotrope named pentadiamond was proposed. Pentadiamond is composed of carbon atoms in mixed sp$^2$ and sp$^3$-like hybridization. In this work, we have carried out a detailed investigation of the electronic…
Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical…
Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridization between graphene- and metal-derived electronic states…
Bilayer graphene has the very interesting property of an energy gap tunable with the vertical electric field. We propose an analytical model for a bilayer-graphene field-effect transistor, suitable for exploring the design parameter space…
Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…
Graphene exhibits promise as a plasmonic material with high mode confinement that could enable efficient hot carrier extraction. We investigate the lifetimes and mean free paths of energetic carriers in free-standing graphene, graphite and…
The performance of nanoscale electronic devices based on a two-three dimensional (2D-3D) interface is significantly affected by the electrical contacts that interconnect these materials with external circuitry. This work investigates charge…
High level ab initio calculations ranging from coupled cluster methods including explicitly correlated approaches to standard second order M{\o}ller-Plesset theory using spin scaling (SOS-MP2) have been performed on sandwich and slipped…
Graphene covered metal nanoparticles constitute a novel type of hybrid materials, which provide a unique platform to study plasmonic effects, surface-enhanced Raman scattering (SERS), and metal-graphene interactions at the nanoscale. Such a…
Strong spin-orbit interaction (SOI) in graphene grown on tungsten disulfide (WS2) has been recently observed, leading to energy gap opening by SOI. Energy gap in graphene may also be induced by sublattice symmetry breaking (SSB) where…
We calculate the thermal Casimir--Polder potential of C60 and C70 fullerene molecules near gold and silicon nitride surfaces, motivated by their relevance for molecular matter wave interference experiments. We obtain the coefficients…
The interface properties between gold (Au) contacts and molybdenum disulfide (MoS2) are critical for optimizing the performance of semiconductor devices. This study investigates the impact of metal dopants (D) on the transport properties of…
Anisotropic Dirac cones can appear in a number of correlated electron systems, such as cuprate superconductors and deformed graphene. We study the influence of long-range Coulomb interaction on the physical properties of an anisotropic…
We investigate the thermal Casimir-Polder (CP) potential of \textsuperscript{87}Rb atoms in Rydberg $n$S-states near single- and double-layer graphene. The dependence of the CP potential on parameters such as atom-surface distance,…
An appropriate model Hamiltonian based formalism is proposed for a random adsorbate layer with arbitrary coverage and the ensuing two-dimensional band formation by metallic adsorbates in the monolayer regime. The coherent potential…