Related papers: Dispersive and Covalent Interactions Between Graph…
A new scheme for the computation of dispersive interactions from first principles is presented. This cost-effective approach relies on a Wannier function representation compatible with density function theory descriptions. This is an…
Doped graphene sheets are pseudochiral two-dimensional Fermi liquids with abnormal electron-electron interaction physics. We address graphene's Fermi liquid properties quantitatively using a microscopic random-phase-approximation theory and…
The longitudinal and transverse nuclear responses to inclusive electron scattering reactions are analyzed within the Random Phase Approximation (RPA) framework. Several residual interactions are considered and it is shown that the exchange…
We exploited graphene nanoribbons based meta-surface to realize coherent perfect absorption (CPA) in the mid-infrared regime. It was shown that quasi-CPA frequencies, at which CPA can be demonstrated with proper phase modulations, exist for…
We present an electrochemical route for the integration of graphene with light sensitive copper-based alloys used in optoelectronic applications. Graphene grown using chemical vapor deposition (CVD) transferred to glass is found to be a…
We show that the optical transparency of suspended graphene is defined by the fine structure constant, alpha, the parameter that describes coupling between light and relativistic electrons and is traditionally associated with quantum…
Adsorption properties of chain fluids are of interest from both fundamental and industrial points of view. Density Functional Theory (DFT) based models are among the most appropriate techniques allowing to describe surface phenomena. At the…
We investigate the design and performance of a new multilayer graphene metasurface for achieving ultrabroadband coherent perfect absorption (CPA) in the THz regime. The proposed structure comprises of three graphene patterned metasurfaces…
We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…
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.…
Graphene monolayer, with extremely low flexural stiffness, displays spontaneous rippling due to thermal fluctuations at a finite temperature. When a graphene membrane is placed on a solid substrate, the adhesive interactions between…
The moir\'e superstructure of graphene grown on metals can drive the assembly of molecular architectures, as iron-phthalocyanine (FePc) molecules, allowing for the production of artificial molecular configurations. A detailed analysis of…
CO adsorption on Cu(111) and Cu(001) surfaces has been studied within ab-initio density functional theory (DFT). The structural, vibrational and thermodynamic properties of the adsorbate-substrate complex have been calculated. Calculations…
A calculational study of the trihalomethanes chloroform (CHCl_3) and bromoform (CHBr_3) adsorbed on graphene is presented. The study uses the van der Waals density functional method vdW-DF to obtain adsorption energies and adsorption…
We propose a local regional chemical potential (RCP) analysis method based on an energy window scheme to quantitatively estimate the selectivity of atomic and molecular adsorption on surfaces, as well as the strength of chemical bonding…
Using the adiabatic connection, we formulate the free energy in terms of the correlation function of a fictitious system, $h_{\lambda}({\bf r},{\bf r}')$, where $\lambda$ determines the interaction strength. To obtain $h_{\lambda}({\bf…
A quantitative understanding of the electromagnetic response of materials is essential for the precise engineering of maximal, versatile, and controllable light--matter interactions. Material surfaces, in particular, are prominent platforms…
The adsorption of metal atoms on nanostructures, such as graphene and nanotubes, plays an important role in catalysis, electronic doping, and tuning material properties. Quantum chemical calculations permit the investigation of this process…
This paper gives a theoretical formulation of the electromagnetic response of the quasi-two-dimensional (Q2D) crystals suitable for investigation of optical activity and polariton modes. The response to external electromagnetic field is…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…