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Here we show results of first-principles investigations aiming at tuning and controlling the catalytic activity of gold nanoclusters through the design of the underlying support. We show that gold clusters adsorbed on a very thin (2 layers)…
Due to its multiferroic properties and narrow optical bandgap, Bismuth ferrite has been widely explored for spintronics, photovoltaics, and photocatalysis applications. Bismuth ferrite can be synthesized in various forms like bulk, thin…
Bismuth oxide (Bi$_2$O$_3$) is a polymorphic material of considerable technological interest, with applications spanning from heterogeneous catalysis to next-generation nanoelectronics. Despite its relevance, systematic investigations of…
The development of simple, versatile strategies for the synthesis of gold nanoparticles (AuNPs) on semiconducting transition metal dichalcogenides (TMDC) layers is of increasing scientific and technological interest in photocatalysis,…
Nanoporous thin-films are an important class of materials, offering a way to observe fundamental surface and bulk processes with particles larger than individual atoms, but small enough to interact significantly with each other through…
Bismuth vanadate is one of most studied materials in the field of photocatalysis due to its high photocatalytic activity. The modulation of its optical properties can be engineered by fabricating photonic crystals in which bismuth vanadate…
We report on the formation of oriented gold nano structures on Si(100) substrate by annealing procedures in low vacuum (\approx10-2 mbar) and at high temperature (\approx 975^{\circ} C). Various thicknesses of gold films have been deposited…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…
Deep subwavelength integration of high-definition plasmonic nanostructures is of key importance for the development of future optical nanocircuitry for high-speed communication, quantum computation and lab-on-a-chip applications. So far the…
We present a novel, continuous-feed nanocasting procedure for the synthesis of bismuth nanowire structures embedded in the pores of a mesoporous silica template. The immobilization of a bismuth salt inside the silica template from a diluted…
Low-energy deposition of neutral Pd_N clusters (N=2-7 and 13) on a MgO(001) surface F-center (FC) was studied by spin-density-functional molecular dynamics simulations. The incident clusters are steered by an attractive "funnel" created by…
This paper presents a comprehensive analysis of simple models useful to analyze the growth of nanostructures obtained by cluster deposition. After detailing the potential interest of nanostructures, I extensively study the first stages of…
An experimental and theoretical study of the structural properties of monoclinic bismuth oxide (alfa-Bi2O3) under high pressures is here reported. Both synthetic and mineral bismite powder samples have been compressed up to 45 GPa and their…
A bismuth bond, a type of pnictogen bonding interaction, occurs in chemical systems when there is evidence of a net attractive interaction between the electrophilic region of a covalently or coordinately bonded bismuth atom and the…
Bismuth nanoparticles are being investigated due to their reported photothermal and photocatalytic properties. In this study, we synthesised spherical bismuth nanoparticles (50-600 nm) and investigated their structural and optical…
Clay mineral particles are interesting nanosized building blocks due to their high aspect ratio and the chemical properties. The main interest in this nanosized building blocks results essentially from the colloidal size and the permanent…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
We report the formation of stable nanoparticle-polymer clusters obtained by electrostatic complexation. The nanoparticles placed under scrutiny are nanoceria (CeO2) coated by short poly(acrylic acid) moieties, whereas the polymers are…
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…
The structure of oxide-supported metal nanoclusters plays an essential role in their sharply enhanced catalytic activity over bulk metals. Simulations provide the atomic-scale resolution needed to understand these systems. However, the…