Francesco Buonocore

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• Ph.D.
• Senior Researcher at ENEA

The encapsulation of chalcogens could enhance the potential use of B₁₂N₁₂ nanocapsules as anodes for magnesium-ion batteries, achieving significant cell voltages—reaching up to 3.5 V with selenium-based anodes. This could offer substantial advantages in terms of sustainability (the use of sustainable elements such as B, N, and Mg may help reduce th...

Silicon's versatility as a semiconductor renders it indispensable across various domains, including electronics, sensors, and photovoltaics. Modifying Hydrogen-terminated Silicon surfaces with moieties adsorption offers a method to tailor the material’s properties for specific applications. In this study, we employ ab initio density functional theo...

Energy storage technologies have experienced significant advancements in recent decades, driven by the growing demand for efficient and sustainable energy solutions. The limitations associated with lithium’s supply chain, cost, and safety concerns have prompted the exploration of alternative battery chemistries. For this reason, research to replace...

Silicon's versatility as a semiconductor renders it indispensable across various domains, including electronics, sensors, and photovoltaics. Modifying hydrogen-terminated silicon surfaces with moieties adsorption offers a method to tailor the material’s properties for specific applications. In this study, we employ ab initio density functional theo...

To predict the favorable thermodynamical conditions and characterize cryogenic pellet formations for applications in nuclear fusion reactors, a high–throughput molecular dynamics study based on a unified framework to simulate the growth process of cryogenic solids (molecular deuterium, neon, argon) under gas pressure have been designed. These eleme...

The termination of surface‐dangling bonds on silicon through hydrogen atoms, also known as Si–H, can achieve chemical passivation and reduce surface states in the electronic bandgap, thus altering electronic properties. Through a comprehensive study of doping levels (10¹⁴–10²⁰ cm⁻³) and types (n and p), a consistent surface dipole trend induced by...

We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24 nanocapsules with the divalent magnesium cation. In particular, to foretell whether these BN na...

Graphene is an ideal candidate material for spintronics due to its layered structure and peculiar electronic structure. However, in its pristine state, the production of magnetic moments is not trivial. A very appealing approach is the chemical modification of pristine graphene. The main obstacle is the control of the geometrical features and the s...

Encapsulation is a process typically applied to commercial photovoltaic devices, such as silicon and thin film solar cells and panels, to obtain device stability and duration. This paper shows preliminary results about graphene/Silicon Schottky junction solar cell encapsulation. The aim of the encapsulation process is to preserve the device from ag...

We present a density functional theory study of the effect of encapsulation of halogens (Cl, Br) and chalcogens (O, S, Se) in the interaction of the B12N12 nanocages with the Mg2+ cation. Our aim is to predict whether these boron nitride endofullerenes could be suitable anode materials for magnesium-ion batteries, which are considered a cheap, sust...

The injection of high-speed cryogenic pellets made of frozen hydrogen-isotopes, represents to date the most effective method to fuel magnetically confined thermonuclear fusion plasmas. Moreover, the injection of very large pellets composed of cryogenic solid of some suitable impurity (typically a noble-gas such as H2, Ne, or H2/Ne, D2/Ne mixtures),...

In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the orde...

The need to develop new energy storage technology has led to deeper investigation into materials science to produce highly efficient batteries, primarily the lithium ion battery. The importance of electrodes in such devices has led to the reemergence of silicon nanowires (Si NWs) at the forefront of materials study—in this context, as an energy sto...

The development of ultrasensitive and biocompatible Surface-Enhanced Raman Spectroscopy (SERS) substrates, able to provide uniform and reproducible signals, has become a focus of study in the last decade. Graphene, with his advantageous properties, such as photoluminescence quenching of fluorescent dyes, chemical inertness and biocompatibility, all...

Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, whil...

Using first-principles calculations based on density functional theory, we investigated the effects of surface functionalization on the energetic and electronic properties of hydrogenated and chlorinated silicon nanowires oriented along the <112> direction. We show that the band structure is strongly influenced by the diameter of the nanowire, whil...

The microscopic mechanisms of transport and recombination mechanisms in silicon heterojunction solar cells are still poorly understood. The purpose of the present work is to understand the transport mechanisms underlying photovoltaic devices based on silicon heterojunction technology by simulating at atomistic resolution amorphous-crystalline heter...

Solid Polymer Electrolytes (SPEs) are promising candidates for sodium-ion battery applications. However, the interface between the polymer and the metallic electrode in this post-lithium technology has been poorly studied to date. A better understanding of interfacial phenomena, particularly polymer degradation, is crucial for improving battery per...

The thermodynamic stability of hydroxylated graphane, that is, fully sp3 graphene derivatives coordinated with −H and −OH groups, has been recently demonstrated by ab initio calculations. Within the density functional theory approach, we investigate the electronic property modifications of graphane by progressive hydroxylation, that is, by progress...

In article number 2005300, Andrea Capasso, Giuliana Faggio, and co‐workers study the influence of graphene films with different structures on the growth and maturation of primary cortical neurons. The results suggest that high electrical conductivity by itself is not the key requirement for an efficient neuronal interface, while other physical‐chem...

In the silicon heterojunction solar cells, intrinsic hydrogenated amorphous silicon a-Si:H is used to passivate the crystal silicon c-Si surface to suppress the electrical losses at interfaces and to keep ultralow contact resistivity for the selective transport of one type of carrier only. We use ReaxFF (Reactive Force Field) molecular dynamics to...

The surface of nanowires is a source of interest mainly for electrical prospects. Thus, different surface chemical treatments were carried out to develop recipes to control the surface effect. In this work, we succeed in shifting and tuning the semiconductivity of a Si nanowire-based device from n- to p-type. This was accomplished by generating a h...

Graphene-based materials represent a useful tool for the realization of novel neural interfaces. Several studies have demonstrated the biocompatibility of graphene-based supports, but the biological interactions between gra-phene and neurons still pose open questions. In this work, the influence of graphene films with different characteristics on t...

We present a first principles study of the stability, and of the electronic and optical properties of graphene with nitrogen doped vacancies. Moreover, we use the vacancies as anchoring sites for Mg, Zn, Pd al Pt atoms and vary the concentration of defects. Decoration of the defects with metal atoms produces semi-metallic systems for any studied si...

The present work demonstrates that, upon anodic polarization in a aqueous fluoride-containing electrolyte, TiO2 nanotube array films can be formed with a well-defined crystalline phase, rather than an amorphous one. The crystalline phase was obtained avoiding any high temperature annealing. We studied of the nanotubes formation in HF/H2O medium and...

Although the growth of graphene by chemical vapor deposition is a production technique that guarantees high crystallinity and superior electronic properties on large areas, it is still a challenge for manufacturers to efficiently scale up the production to the industrial scale. In this context, issues related to the purity and reproducibility of th...

This paper introduces a renewed gateway to ENEAGRID distributed computing resources named Fast Access to Remote Objects 2.0 (FARO 2.0). FARO 2.0 is a tool for application and desktop virtualization with a focus towards user experience (UX), providing trained as well as untrained users with a collection of centralized services that can be seamlessly...

Among the different graphene synthesis methods, chemical vapor deposition of graphene on low cost copper foil shows great promise for large scale applications. Here we report on the growth and transfer of uniform and continuous large-sized thin-films composed of single- and few-layered graphene . The foils were grown by chemical vapor deposition (C...

Graphene-based derivatives with covalent functionalization and well-defined stoichiometry are highly desirable in view of their application as functional surfaces. Here, we have evaluated by ab initio calculations the energy of formation and the phase diagram of hydroxylated graphane structures, i.e., fully functionalized graphene derivatives coord...

Unlabelled: The development of efficient charge transport layers is a key requirement for the fabrication of efficient and stable organic solar cells. A graphene-based derivative with planar resistivity exceeding 10(5) Ω/□ and work function of 4.9 eV is here produced by finely tuning the parameters of the chemical vapor deposition process on coppe...

The magnetism of graphone, a single-side-hydrogenated graphene derivative, has been related to the localized and unpaired p-electrons associated with the unhydrogenated carbon atoms. In the present density functional theory study, the effects the adhesion to either Cu(111) or α-quartz (0001) surface on the magnetic properties of graphone have been...

The interface of biological molecules with inorganic surfaces has been the subject of several recent studies. Experimentally some amino acids are evidenced to play a critical role in the adhesion and selectivity on oxide surfaces; however detailed information on how the water molecules on the hydrated surface are able to mediate the adsorption is s...

Arg, Lys and Asp amino acids are known to play a critical role in the adhesion of RKLPDA engineered peptide on the (101) surface of the titania anatase phase. To under- stand their contribution to the peptide adhesion, we have considered the relevant charge states due to protonation (Arg and Lys) or deprotonation (Asp) occurring in neutral water so...

The growth of graphene by chemical vapor deposition on metal foils is a promising technique to deliver large-area films with high electron mobility. Nowadays, the chemical vapor deposition of hydrocarbons on copper is the most investigated synthesis method, although many other carbon precursors and metal substrates are used too. Among these, ethano...

High conductive graphene films can be grown on metal foils by chemical vapor deposition (CVD). We here analyzed the use of ethanol, an economic precursor, which results also safer than commonly-used methane. A comprehensive range of process parameters were explored in order to obtain graphene films with optimal characteristics in view of their use...

The transfer of chemical vapor deposited graphene is a crucial process, which can affect the quality of the transferred films and compromise their application in devices. Finding a robust and intrinsically clean material capable of easing the transfer of graphene without interfering with its properties remains a challenge. We here propose the use o...

Various forms of hydrogenated graphene have been produced to date by several groups, while the synthesis of pure graphane has not been achieved yet. The study of the interface between graphane, in all its possible hydrogenation configurations, and catalyst metal surfaces can be pivotal to assess the feasibility of direct CVD growth methods for this...

A Grand Canonical Monte Carlo scheme, based on united events combining protonation∕deprotonation and insertion∕deletion of HCl molecules is proposed for the generation of polyaniline structures at intermediate doping levels between 0% (PANI EB) and 100% (PANI ES). A procedure based on this scheme and subsequent structure relaxations using molecular...

During recent years, several publications have investigated the electrical bistability of spin cast films of halogenated fluorescein dyes. In the present contribution, we simulate the excited states of single fluorescein dyes with time-dependent density functional theory (TD-DFT) and we analyzed the band structure of the corresponding molecular cry...

In this paper, we investigate the adsorption mechanisms at the interface between carbon nanotubes and metal electrodes that can influence the Schottky barrier (SB). We developed a theoretical model based on the first-principles density functional theory for the interaction of an armchair single-wall carbon nanotube (SWNT) with either Au(111) or Pd(...

Structural and electronic properties of thiophenethiolate chemisorbed and thiophene physisorbed on Au(111) layer have been studied by model rooted in the density functional theory. In particular, the changes in workfunction and ionization potential upon chemisorption or physisorption have been evaluated by chemical anchoring the thiol S atom above...

Within nine months of the publication of the mention of the grant of the European patent in the European Patent Bulletin, any person may give notice to the European Patent Office of opposition to that patent, in accordance with the Implementing Regulations. Notice of opposition shall not be deemed to have been filed until the opposition fee has bee...

Recent searches on carbon nanotubes lead in within INFN (GINT experiment) demonstrate enunciated characteristic of fotoconductivity of such material if illuminated from radiation, in particular from UV. Moreover the material can be easily managed to cover wide sensitive areas and finely structured through nanolitography. Therefore the way is open t...

By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed by comparing several hydrogen-p...

By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed by comparing several hydrogen-p...

In this paper we investigate nitrogen- and boron-doped zigzag and armchair single-wall carbon nanotubes (SWNTs) with theoretical models based on the density functional theory. We take into account nitrogen and boron doping for two isomers in which substitutive atoms are on opposite sides of the tube, but only in one isomer the impurity sites are sy...

Organic electrically bistable materials exhibiting conductance switching have been investigated and their potential exploitation in non-volatile memory applications has been tested. Theoretical modelling of both geometrical and electronic structure of such materials has been carried out and tentatively correlated to the mechanisms responsible of th...

We present our calculations of the optical absorption for dipole direct transitions in the tight binding zone folding scheme for single wall carbon nanotubes. We have applied the Fermi's golden rule by calculating the electric dipole matrix element and we provide an analytical expression for it. We have calculated the optical absorption of semicond...

We present a model for the process of the growth of carbon nanotubes (CNTs) obtained by chemical vapour deposition in the presence of transition metal nanoparticles (Me-NPs) which act as a catalyst. We have deduced that the growth of a CNT occurs in the presence of two forces: (i) a viscous force, due to the surrounding hot gas, which opposes and s...

We present a study of polaron self-energies in a cylindrical quantum wire considering both volume and surface phonon modes in the dielectric continuum approximation. Full advantage is taken of the problem symmetries, and a generalization of the Lee-Low-Pines unitary transformation has been used. For the interaction with the volume phonon modes, we...

In this paper we present a variational technique for calculating the energy levels in a confined system with a complex shape and finite boundary conditions. The general method is applied to the case of a deformed cylindrical quantum wire and it is shown that in this case the single particle Schrödinger equation can be reduced to a set of coupled on...

We present a random-phase approximation calculation of the collective plasmon excitation spectrum of a one-dimensional electron gas confined in cylindrical and rectangular semiconductor quantum wires. The plasmon spectrum for the cylindrical case is calculated considering up to three occupied subbands. Taking into account the twofold angular degene...

We present a random-phase approximation calculation of the collective plasmon excitation spectrum of a one-dimensional electron gas confined in cylindrical and rectangular semiconductor quantum wires. The plasmon spectrum for the cylindrical case is calculated considering up to three occupied subbands. Taking into account the twofold angular degene...

Quantum confinement in nanostructured porous silicon is strongly affected by surface geometry irregularities. We have developed a method based on a variational principle for calculating volume and surface electronic states in such structures. Modelling the gas-surface interaction with the variation of the confining potential, we give a clear indica...

We have developed a method, based on the effective mass approximation, for calculating electronic states in an arbitrarily shaped quantum nanostructure. Modelling the average porous silicon nanostructure with a deformed quantum wire, the calculated shallow impurity binding energies are in good agreement with surface photovoltage spectroscopy data....

We present results on the ground-state binding energies for donor (acceptor) impurities in a deformed quantum wire. The impurity effective-mass Schrödinger equation is reduced to a one-dimensional equation with an effective potential containing both the Coulomb interaction and the effects of the wire surface irregularities through the boundary cond...

A theoretical model has been developed to link the nanostructure geometry of porous silicon to its optical properties. Light emission and absorption energies have been calculated within a variational scheme, which includes a position-dependent boundary condition that reflects the surface chemistry. We show that the results of our measurements of bo...

We show that the optical absorption and emission energies in porous silicon can be accounted for in a quantum wire confinement model where both the electron and the hole are localized by lateral surface wire undulations. Localization energies for both the particles have been numerically calculated within the effective mass approximation showing tha...