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Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
We report that gold thermally deposited onto n-layer graphenes interacts differently with these substrates depending on the number layer, indicating the different surface properties of graphenes. This results in thickness-dependent…
We consider the problem of reconstructing a nanocrystal at atomic resolution from electron microscopy images taken at a few tilt angles. A popular reconstruction approach called discrete tomography confines the atom locations to a coarse…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
We directly observed molecular-thick aqueous salt-solution pancakes on a hydrophobic graphite surface under ambient conditions employing atomic force microscopy. This observation indicates the unexpected molecular-scale hydrophilicity of…
The paper presents evidence of a rather strong correlation of odd electrons in the singlet state of graphene. Due to the correlation, the chemical modification of graphene can be considered following a certain algorithmic computational…
Thiolate-protected gold nanoclusters represent atomically well-defined active centers for catalysis with resolved crystal structures, enabling the creation of a homogeneous and defined surface. The correlation of characterization via FT-IR…
In the present paper, experimental and numerical studies of interaction between different liquid droplets with different hot metal surfaces had been carried out and the obtained results were interpreted using graphs and pictures. Droplet…
Whether or not specific ion effects determine the charge storage properties of aqueous graphene and graphite-based supercapacitors remains a highly debated topic. In this work we present a multiscale quantum mechanics classical molecular…
Conceptual 2D group III nitrides and oxides (e.g., 2D InN and 2D InO) in heterostructures with graphene have been realized by metalorganic chemical vapor deposition (MOCVD). MOCVD is credited with being central to fabrication of established…
Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…
After evaporation of the organic solvents, benzene, toluene, and cyclohexane on gold substrates, Scanning Tunneling Microscope (STM) shows the presence of a remaining adsorbed layer. The different solvent molecules were individually…
Ionic liquids are widely used as electrolytes in electrochemical devices. In this context, many experimental and theoretical approaches have been recently developed for characterizing their interface with electrodes. In this perspective…
Dense layers of overlapping three-dimensional (3D) gold nanodendrites characterized by high specific surfaces as well as by abundance of sharp edges and vertices creating high densities of SERS hotspots are promising substrates for…
A great efficacy of molecular quantum chemistry applied to basic graphene problems has been recently demonstrated by the authors when studying the formation of peculiar composites between carbon nanotubes and graphene as well as considering…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
Graphene is promising for nanoscale, efficient, ultra-fast photo- and opto-electronic devices because of its remarkable electrical and optical properties, such as fast electron relaxation and heat dissipation. Here, we realize…
Arrays of atomic emitters have proven to be a promising platform to manipulate and engineer optical properties, due to their efficient cooperative response to near-resonant light. Here, we theoretically investigate their use as an efficient…
Interfacing graphene with solid-state devices and maintaining it free of contamination is a crucial step towards a functioning device, be it a semiconductor structure or any other device for technological applications. We take advantage of…