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Nanostructuring materials at small scales enables control over their physical properties, revealing behaviors not observed at larger dimensions. This strategy is particularly effective in two-dimensional (2D) materials, where surface…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
We report on the structural and electronic properties of a single bismuth layer intercalated underneath a graphene layer grown on an Ir(111) single crystal. Scanning tunneling microscopy (STM) reveals a hexagonal surface structure and a…
The discovery of fullerenes has stimulated extensive exploration of the resulting behavior of adsorbed films. Our study addresses the planar substrates graphene-fluoride (GF) and graphane (GH) in comparison to graphene. We present initial…
The electronic structure, specific heat, and thermal conductivity of silicon embedded in a monolayer graphene nanosheet are studied using Density Functional Theory. Two different shapes of the substitutional Si doping in the graphene are…
Low-energy structures of a hybrid system consisting of a polymer and an attractive nanowire substrate as well as the thermodynamics of the adsorption transition are studied by means of Monte Carlo computer simulations. Depending on…
We theoretically study the energy and optical absorption spectra of alternating twist multilayer graphene (ATMG) under a perpendicular electric field. We obtain analytically the low-energy effective Hamiltonian of ATMG up to pentalayer in…
We investigate the adsorption of graphene sheets on h-BN substrates by means of first-principles calculations in the framework of adiabatic connection fluctuation-dissipation theory in the random phase approximation. We obtain adhesion…
The strain induced pseudo-magnetic field in supported graphene deposited on top of a nanostructured substrate is investigated by using atomistic simulations. Step, elongated trench, one dimensional barrier, spherical bubbles, Gaussian bump…
The hexagonal structure of graphene gives rise to the property of gas impermeability, motivating its investigation for a new application: protection of semiconductor photocathodes in electron accelerators. These materials are extremely…
The vertical configuration is a powerful tool recently developed experimentally to investigate field effects in quasi 2D systems. Prototype graphene-based vertical tunneling transistors can achieve an extraordinary control over current…
Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by the second-order perturbation theory. The local structure…
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three reference configurations have been considered, namely the…
Suspended graphene membrane presents a particular structure with fundamental interests and applications in nanomechanics, thermal transport and optoelectronics. Till now, the commonly used geometries are still quite simple and limited to…
We investigate the absorption properties of graphene-based anisotropic metamaterial structures where the metamaterial layer possesses an electromagnetic response corresponding to a near-zero permittivity. We find that through analytical and…
In-situ high pressure Raman spectroscopy is used to study monolayer, bilayer and few-layer graphene samples supported on silicon in a diamond anvil cell to 3.5 GPa. The results show that monolayer graphene adheres to the silicon substrate…
The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…
The 5x5, 6rt(3)x6rt(3)-R30deg, and graphene-covered 6rt(3)x6rt(3)-R30deg reconstructions of the SiC(0001) surface are studied by scanning tunneling microscopy and spectroscopy. For the 5x5 structure a rich spectrum of surface states is…