arXiv subjects

Simone Taioli

Publications and source records attributed to Simone Taioli.

32 records · Page 2Linked to original sources

arXiv2019

A Comparison between Monte Carlo Method and the Numerical Solution of the Ambartsumian-Chandrasekhar Equations to Unravel the Dielectric Response of Metals

In this work we describe two different models for interpreting and predicting Reflection Electron Energy Loss (REEL) spectra and we present results of a study on metallic systems comparing the computational cost and the accuracy of these techniques. These approaches are the Monte Carlo (MC) method and the Numerical Solution (NS) of the Ambartsumian-Chandrasekhr equations. The former is based on a statistical algorithm to sample the electron trajectories within the target material for describing the electron transport. The latter relies on the numerical solution of the Ambartsumian-Chandrasekhar equations using the invariant embedding method. Both methods receive the same input parameters to deal with the elastic and inelastic electron scattering. To test their respective capability to describe REEL experimental spectra, we use copper, silver, and gold as case studies. Our simulations include both bulk and surface plasmon contributions to the energy loss spectrum by using the effective electron energy loss functions and the relevant extensions to finite momenta. The agreement between MC and NS theoretical spectra with experimental data is remarkably good. Nevertheless, while we find that these approaches are comparable in accuracy, the computational cost of NS is several orders of magnitude lower than the widely used MC. Inputs, routines and data are enclosed with this manuscript via the Mendeley database.

cond-mat.mtrl-sci↗

arXiv2019

Exploring Event Horizons and Hawking Radiation through Deformed Graphene Membranes

Analogue gravitational systems are becoming an increasing popular way of studying the behaviour of quantum systems in curved spacetime. Setups based on ultracold quantum gases in particular, have been recently harnessed to explore the thermal nature of Hawking's and Unruh's radiation that was theoretically predicted almost 50 years ago. For solid state implementations, a promising system is graphene, in which a link between the Dirac-like low-energy electronic excitations and relativistic quantum field theories has been unveiled soon after its discovery. Here we show that this link extends to the case of curved quantum field theory when the graphene sheet is shaped in a surface of constant negative curvature, known as Beltrami's pseudosphere. Thanks to large-scale simulations, we provide numerical evidence that energetically stable negative curvature graphene surfaces can be realized; the ratio between the carbon-carbon bond length and the pseudosphere radius is small enough to allow the formation of an horizon; and the associated Local Density Of States evaluated at horizon's proximity has a thermal nature with a characteristic temperature of few tens of Kelvin. Such findings pave the way to the realization of a solid-state system in which the curved spacetime dynamics of quantum many body systems can be investigated.

cond-mat.mes-hall↗

arXiv2018

Structural, Electronic and Mechanical properties of all-sp$^2$ graphene allotropes: the specific strength of tilene parent is higher than that of graphene and flakene has the minimal density

In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related to the topology of graphene, by modifying the packing of congruent discs under the condition of local stability. Our procedure starts from an initial parent topology and proceeds to generate daughter architectures derived by lowering the packing factors. Furthermore, we assess both the electronic properties, such as the band structure and the density of states, and the mechanical properties, such as the elastic constants and the stress--strain characteristics, of parent's and daughter's geometries from first-principle simulations. We find, using geometrical packing arguments, that some arrangements lead to a density as low as half that of graphene, obtaining some of the least dense structures of all-$sp^2$ bonded carbon allotropes that could ever be synthesized. Nevertheless, a threshold value of the density exists below which the mechanical rigidity of graphene is irreparably lost, while keeping other mechanical characteristics, such as the specific toughness and strength, almost unchanged with lower weight.

cond-mat.mtrl-sci↗

arXiv2018

Secondary electron emission and yield spectra of metals from Monte Carlo simulations and experiments

In this work, we present a computational method, based on the Monte Carlo statistical approach, for calculating electron energy emission and yield spectra of metals, such as copper, silver and gold. The calculation of these observables proceeds via the Mott theory to deal with the elastic scattering processes, and by using the Ritchie dielectric approach to model the electron inelastic scattering events. In the latter case, the dielectric function, which represents the starting point for the evaluation of the energy loss, is obtained from experimental reflection electron energy loss spectra. The generation of secondary electrons upon ionization of the samples is also implemented in the calculation. A remarkable agreement is obtained between both theoretical and experimental electron emission spectra and yield curves.

cond-mat.mtrl-sci↗

arXiv2018

Mechanical and thermal properties of Graphene Random nanofoams via Molecular Dynamics simulations

Graphene foams have recently attracted a great deal of interest for their possible use in technological applications, such as electrochemical storage devices, wearable electronics, and chemical sensing. In this work, we present computational investigations, performed by using molecular dynamics with reactive potentials, of the mechanical and thermal properties of graphene random nanofoams. In particular, we assess the mechanical and thermal performances of four families of random foams characterized by increasing mass density and decreasing average pore size. We find that the foams' mechanical performances under tension cannot be rationalized in terms of mass density, while they are principally related to their topology. Under compression, higher-density foams show the typical slope change in the stress-strain curve at 5-10% strain, moving from linear elasticity to bending stress plateau. At variance, lower density foams display a quasi-linear behaviour up to 35% strain. Furthermore, we assess the thermal conductivity of these random foams using the Green-Kubo approach. While foam thermal conductivity is affected by both connectivity and defects, nevertheless we obtain similar values for all the investigated families.

cond-mat.mtrl-sci↗

arXiv2017

Gas Adsorption and Dynamics in Pillared Graphene Frameworks

Pillared Graphene Frameworks are a novel class of microporous materials made by graphene sheets separated by organic spacers. One of their main features is that the pillar type and density can be chosen to tune the material properties. In this work, we present a computer simulation study of adsorption and dynamics of H$_{4}$, CH$_{2}$, CO$_{2}$, N$_{2}$ and O$_{2}$ and binary mixtures thereof, in Pillared Graphene Frameworks with nitrogen-containing organic spacers. In general, we find that pillar density plays the most important role in determining gas adsorption. In the low-pressure regime (< 10 bar) the amount of gas adsorbed is an increasing function of pillar density. At higher pressures the opposite trend is observed. Diffusion coefficients were computed for representative structures taking into account the framework flexibility that is essential in assessing the dynamical properties of the adsorbed gases. Good performance for the gas separation in CH$_{4}$/H$_{2}$, CO$_{2}$/H$_{2}$ and CO$_{2}$/N$_{2}$ mixtures was found with values comparable to those of metal-organic frameworks and zeolites.

cond-mat.mtrl-sci↗

arXiv2016

Monte Carlo simulations of measured electron energy-loss spectra of diamond and graphite: role of dielectric-response models

In this work we compare Monte Carlo (MC) simulations of electron transport properties with reflection electron energy loss measurements in diamond and graphite films. We assess the impact of different approximations of the dielectric response on the observables of interest for the characterization of carbon-based materials. We calculate the frequency-dependent dielectric response and energy loss function of these materials in two ways: a full ab initio approach, in which we carry out time-dependent density functional simulations in linear response for different momentum transfers, and a semi-classical model, based on the Drude--Lorentz extension to finite momenta of the optical dielectric function. Ab initio calculated dielectric functions lead to a better agreement with electron energy loss measured spectra with respect the widely used Drude-Lorentz model. This discrepancy is particularly evident for insulators and semiconductors beyond the optical limit ($\mathbf{q} \neq 0$), where single particle excitations become relevant. Furthermore, we show that the behaviour of the energy loss function at different accuracy levels has a dramatic effect on other physical observables, such as the inelastic mean free path and the stopping power in the low energy regime ($< 100$ eV) and thus on the accuracy of MC simulations.

cond-mat.mtrl-sci↗

arXiv2016

Designing graphene-based nanofoams with nonlinear auxetic and anisotropic mechanical properties under tension or compression

In this study, the analysis of the mechanical response of realistic fullerene-nanotube nanotruss networks with face-centered cubic geometry is performed by using molecular dynamics with reactive potentials. In particular, the mechanical properties of these novel architectures are investigated in both compressive and tensile regimes, by straining along different directions a number of truss geometries. Our atomistic simulations reveal a similar behavior under tensile stress for all the samples. Conversely, under compressive regimes the emergence of a response that depends on the orientation of load is observed together with a peculiar local instability. Due to this instability, some of these nanotruss networks present a negative Poisson ratio in compression, like re-entrant foams. Finally, the performance of these nanotruss networks is analyzed with regards to their use as impact energy absorbers, finding properties outperforming materials traditionally used in these applications.

cond-mat.mes-hall↗

arXiv2015

Imaginary crystals made real

We realize Lobachevsky geometry in a simulation lab, by producing a carbon-based mechanically stable molecular structure, arranged in the shape of a Beltrami pseudosphere. We find that this structure: i) corresponds to a non-Euclidean crystallographic group, namely a loxodromic subgroup of SL(2,Z); ii) has an unavoidable singular boundary, that we fully take into account. Our approach, substantiated by extensive numerical simulations of Beltrami pseudospheres of different size, might be applied to other surfaces of constant negative Gaussian curvature, and points to a general procedure to generate them. Our results also pave the way to test certain scenarios of the physics of curved spacetimes.

cond-mat.mtrl-sci↗

arXiv2015

Towards room-temperature single-layer graphene synthesis by C60 Supersonic Molecular Beam Epitaxy

High-kinetic energy impacts between inorganic surfaces and molecular beams seeded by organics represent a fundamental case study in materials science, most notably when they activate chemical-physical processes leading to nanocrystals growth. Here we demonstrate single-layer graphene synthesis on copper by C60 supersonic molecular beam (SuMBE) epitaxy at 645 °C, with the possibility of further reduction. Using a variety of electron spectroscopy and microscopy techniques, and first-principles simulations, we describe the chemical-physical mechanisms activated by SuMBE resulting in graphene growth. In particular, we find a crucial role of high-kinetic energy deposition in enhancing the organic/inorganic interface interaction, to control the cage openings and to improve the growing film quality. These results, while discussed in the specific case of graphene on copper, are potentially extendable to different metallic or semiconductor substrates and where lower processing temperature is desirable.

cond-mat.mtrl-sci↗

arXiv2015

Silk reinforced with graphene or carbon nanotubes spun by spiders

Here, we report the production of silk incorporating graphene and carbon nanotubes directly by spider spinning, after spraying spiders with the corresponding aqueous dispersions. We observe a significant increment of the mechanical properties with respect to the pristine silk, in terms of fracture strength, Young's and toughness moduli. We measure a fracture strength up to 5.4 GPa, a Young's modulus up to 47.8 GPa and a toughness modulus up to 2.1 GPa, or 1567 J/g, which, to the best of our knowledge, is the highest reported to date, even when compared to the current toughest knotted fibres. This approach could be extended to other animals and plants and could lead to a new class of bionic materials for ultimate applications.

cond-mat.mtrl-sci↗

arXiv2012

Theoretical Estimates of Stellar e-Captures. I. The half-life of 7Be in Evolved Stars

The Li enrichment in the Universe still presents various puzzles to astrophysics. One open issue is that of obtaining estimates for the rate of e-captures on 7Be, for T and rho conditions different from solar. This is important to model the Galactic nucleosynthesis of Li. In this framework, we present a new theoretical method for calculating the e-capture rate in conditions typical of evolved stars. We show how our approach compares with state-of-the-art techniques for solar conditions, where various estimates are available. Our computations include: i) "traditional" calculations of the electronic density at the nucleus, to which the e-capture rate for 7Be is proportional, for different theoretical approaches including the Thomas--Fermi, Poisson--Boltzmann and Debye--Hueckel (DH) models of screening, ii) a new computation, based on a formalism that goes beyond the previous ones, adopting a mean-field "adiabatic" approximation to the scattering process. The results obtained with our approach as well as with the traditional ones and their differences are discussed in some detail, starting from solar conditions, where our method and the DH model converge to the same solution. We then analyze the applicability of the various models to a rather broad range of T and rho values, embracing those typical of red giant stars. We find that, over a wide region of the parameter space explored, the DH approximation does not stand, and the more general method we suggest is preferable. We then briefly reanalyze the 7Li abundances in RGB and AGB stars of the Galactic Disk using the new Be-decay rate. We also underline that the different values of the electron density at the nucleus we find should induce effects on electron screening (for p-captures on Li itself, as well as for other nuclei) so that our new approach might have wide astrophysical consequences.

astro-ph.SR↗

arXiv2011

Finite-range effects in dilute Fermi gases at unitarity

We develop a theoretical method going beyond the contact-interaction approximation frequently used in mean-field theories of many-fermion systems, based on the low-energy T-matrix of the pair potential to rigorously define the effective radius of the interaction. One of the main consequences of our approach is the possibility to investigate finite-density effects, which are outside the range of validity of approximations based on delta-like potentials. We apply our method to the calculation of density dependent properties of an ultracold gas of 6Li atoms at unitarity, whose two-body interaction potential is calculated using ab initio quantum chemistry methods. We find that density effects will be significant in ultracold gases with densities one order of magnitude higher than those attained in current experiments.

cond-mat.quant-gas↗

arXiv2009

Mixed ab initio quantum mechanical and Monte Carlo calculations of secondary emission from SiO2 nanoclusters

A mixed quantum mechanical and Monte Carlo method for calculating Auger spectra from nanoclusters is presented. The approach, based on a cluster method, consists of two steps. Ab initio quantum mechanical calculations are first performed to obtain accurate energy and probability distributions of the generated Auger electrons. In a second step, using the calculated line shape as electron source, the Monte Carlo method is used to simulate the effect of inelastic losses on the original Auger line shape. The resulting spectrum can be directly compared to 'as-acquired' experimental spectra, thus avoiding background subtraction or deconvolution procedures. As a case study, the O K-LL spectrum from solid SiO2 is considered. Spectra computed before or after the electron has traveled through the solid, i.e., unaffected or affected by extrinsic energy losses, are compared to the pertinent experimental spectra measured within our group. Both transition energies and relative intensities are well reproduced.

cond-mat.mtrl-sci↗