arXiv subjects

A. Fasolino

Publications and source records attributed to A. Fasolino.

At least 55 records · Page 3Linked to original sources

arXiv2007

Intrinsic ripples in graphene

The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals. Similarly, 2D membranes embedded in a 3D space have a tendency to be crumpled. These dangerous fluctuations can, however, be suppressed by anharmonic coupling between bending and stretching modes making that a two-dimensional membrane can exist but should present strong height fluctuations. The discovery of graphene, the first truly 2D crystal and the recent experimental observation of ripples in freely hanging graphene makes these issues especially important. Beside the academic interest, understanding the mechanisms of stability of graphene is crucial for understanding electronic transport in this material that is attracting so much interest for its unusual Dirac spectrum and electronic properties. Here we address the nature of these height fluctuations by means of straightforward atomistic Monte Carlo simulations based on a very accurate many-body interatomic potential for carbon. We find that ripples spontaneously appear due to thermal fluctuations with a size distribution peaked around 70 Åwhich is compatible with experimental findings (50-100 Å) but not with the current understanding of stability of flexible membranes. This unexpected result seems to be due to the multiplicity of chemical bonding in carbon.

cond-mat.mtrl-sci↗

arXiv2007

Anharmonic magnetic deformation of self-assembled molecular nanocapsules

High magnetic fields were used to deform spherical nanocapsules, self-assembled from bola-amphiphilic sexithiophene molecules. At low fields the deformation -- measured through linear birefringence -- scales quadratically with the capsule radius and with the magnetic field strength. These data confirm a long standing theoretical prediction (W. Helfrich, Phys. Lett. {\bf 43A}, 409 (1973)), and permits the determination of the bending rigidity of the capsules as (2.6$\pm$0.8)$\times 10^{-21}$ J. At high fields, an enhanced rigidity is found which cannot be explained within the Helfrich model. We propose a complete form of the free energy functional that accounts for this behaviour, and allows discussion of the formation and stability of nanocapsules in solution.

cond-mat.soft↗

arXiv2005

Solvent Driven Formation of Bolaamphiphilic Vesicles

We show that a spontaneous bending of single layer bolaamphiphiles results from the frustration due to the competition between core-core and tail-solvent interactions. We find that spherical vesicles are stable under rather general assumptions on these interactions described within the Flory-Huggins theory. We consider also the deformation of the vesicles in an external magnetic field that has been recently experimentally observed.

cond-mat.soft↗

arXiv2005

Nonlinear dynamics and surface diffusion of diatomic molecules

The motion of molecules on solid surfaces is of interest for technological applications, but it is also a theoretical challenge. We study the deterministic and thermal diffusive dynamics of a dimer moving on a periodic substrate. The deterministic motion of the dimer displays strongly nonlinear features and chaotic behavior. The dimer thermal diffusive dynamics deviates from simple Arrhenius behavior, due to the coupling between vibrational and translational degrees of freedom. In the low-temperature limit the dimer diffusion can become orders of magnitude larger than that of a single atom, as also found experimentally. The relation between chaotic deterministic dynamics and stochastic thermal diffusion is discussed.

cond-mat.mtrl-sci↗

arXiv2005

Velocity dependence of atomic-scale friction: a comparative study of the one- and two-dimensional Tomlinson model

We present a comparative analysis of the velocity dependence of atomic-scale friction for the Tomlinson model, at zero and finite temperatures, in 1D and 2D, and for different values of the damping. Combining analytical arguments with numerical simulations, we show that an appreciable velocity dependence of the kinetic friction force $F_{fric}$, for small scanning velocities $v_s$ (from 1 nm/s to 2 $μ$m/s), is inherent in the Tomlinson model. In the absence of thermal fluctuations in the stick-slip regime, it has the form of a power-law, $F_{fric}-F_0\propto v_s^β$ with $β=2/3$, irrespective of dimensionality and value of the damping. Since thermal fluctuations enhance the velocity dependence of friction, we provide guidelines to establish when thermal effects are important and to which extent the surface corrugation affects the velocity dependence.

cond-mat.other↗

arXiv2004

Power law load dependence of atomic friction

We present a theoretical study of the dynamics of a tip scanning a graphite surface as a function of the applied load. From the analysis of the lateral forces, we extract the friction force and the corrugation of the effective tip-surface interaction potential. We find both the friction force and potential amplitude to have a power law dependence on applied load with exponent $\sim 1.6$. We interpret these results as characteristic of sharp undeformable tips in contrast to the case of macroscopic and elastic microscopic contacts.

cond-mat.mtrl-sci↗

arXiv2004

High pressure diamond-like liquid carbon

We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We demonstrate that this unusual structural change is well reproduced by an empirical bond order potential with isotropic long range interactions, supplemented by torsional terms. In contrast, state-of-the-art short-range bond-order potentials do not reproduce this diamond structure. This suggests that a correct description of long-range interactions is crucial for a unified description of the solid and liquid phases of carbon.

cond-mat.other↗

arXiv2003

Nonlinear dynamics of dimers on periodic substrates

We study the dynamics of a dimer moving on a periodic one-dimensional substrate as a function of the initial kinetic energy at zero temperature. The aim is to describe, in a simplified picture, the microscopic dynamics of diatomic molecules on periodic surfaces, which is of importance for thin film formation and crystal growth. We find a complex behaviour, characterized by a variety of dynamical regimes, namely oscillatory, ``quasi-diffusive'' (chaotic) and drift motion. Parametrically resonant excitations of internal vibrations can be induced both by oscillatory and drift motion of the centre of mass. For weakly bound dimers a chaotic regime is found for a whole range of velocities between two non-chaotic phases at low and high kinetic energy. The chaotic features have been monitored by studying the Lyapunov exponents and the power spectra. Moreover, for a short-range interaction, the dimer can dissociate due to the parametric excitation of the internal motion.

cond-mat↗

arXiv2002

Microscopic mechanisms of thermal and driven diffusion of non rigid molecules on surfaces

The motion of molecules on solid surfaces is of interest for technological applications such as catalysis and lubrication, but it is also a theoretical challenge at a more fundamental level. The concept of activation barriers is very convenient for the interpretation of experiments and as input for Monte Carlo simulations but may become inadequate when mismatch with the substrate and molecular vibrations are considered. We study the simplest objects diffusing on a substrate at finite temperature $T$, namely an adatom and a diatomic molecule (dimer), using the Langevin approach. In the driven case, we analyse the characteristic curves, comparing the motion for different values of the intramolecular spacing, both for T=0 and $T\ne 0$. The mobility of the dimer is higher than that of the monomer when the drift velocity is less than the natural stretching frequency. The role of intramolecular excitations is crucial in this respect. In the undriven case, the diffusive dynamics is considered as a function of temperature. Contrary to atomic diffusion, for the dimer it is not possible to define a single, temperature independent, activation barrier. Our results suggest that vibrations can account for drastic variations of the activation barrier. This reveals a complex behaviour determined by the interplay between vibrations and a temperature dependent intramolecular equilibrium length.

cond-mat.mtrl-sci↗

arXiv2002

A microscopic 2D lattice model of dimer granular compaction with friction

We study by Monte Carlo simulation the compaction dynamics of hard dimers in 2D under the action of gravity, subjected to vertical and horizontal shaking, considering also the case in which a friction force acts for horizontal displacements of the dimers. These forces are modeled by introducing effective probabilities for all kinds of moves of the particles. We analyze the dynamics for different values of the time $τ$ during which the shaking is applied to the system and for different intensities of the forces. It turns out that the density evolution in time follows a stretched exponential behavior if $τ$ is not very large, while a power law tail develops for larger values of $τ$. Moreover, in the absence of friction, a critical value $τ^*$ exists which signals the crossover between two different regimes: for $τ< τ^*$ the asymptotic density scales with a power law of $τ$, while for $τ> τ^*$ it reaches logarithmically a maximal saturation value. Such behavior smears out when a finite friction force is present. In this situation the dynamics is slower and lower asymptotic densities are attained. In particular, for significant friction forces, the final density decreases linearly with the friction coefficient. We also compare the frictionless single tap dynamics to the sequential tapping dynamics, observing in the latter case an inverse logarithmic behavior of the density evolution, as found in the experiments.

cond-mat.stat-mech↗

arXiv2002

Dynamical transitions in incommensurate systems

In the dynamics of the undamped Frenkel-Kontorova model with kinetic terms, we find a transition between two regimes, a floating incommensurate and a pinned incommensurate phase. This behavior is compared to the static version of the model. A remarkable difference is that, while in the static case the two regimes are separated by a single transition (the Aubry transition), in the dynamical case the transition is characterized by a critical region, in which different phenomena take place at different times. In this paper, the generalized angular momentum we have previously introduced, and the dynamical modulation function are used to begin a characterization of this critical region. We further elucidate the relation between these two quantities, and present preliminary results about the order of the dynamical transition.

cond-mat↗

arXiv2001

Breakdown of a conservation law in incommensurate systems

We show that invariance properties of the Lagrangian of an incommensurate system, as described by the Frenkel Kontorova model, imply the existence of a generalized angular momentum which is an integral of motion if the system remains floating. The behavior of this quantity can therefore monitor the character of the system as floating (when it is conserved) or locked (when it is not). We find that, during the dynamics, the non-linear couplings of our model cause parametric phonon excitations which lead to the appearance of Umklapp terms and to a sudden deviation of the generalized momentum from a constant value, signalling a dynamical transition from a floating to a pinned state. We point out that this transition is related but does not coincide with the onset of sliding friction which can take place when the system is still floating.

cond-mat.stat-mech↗

arXiv2000

Spontaneous formation and stability of small GaP fullerenes

We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and electronic properties of neutral and ionized GaP clusters suggests the stability of hetero-fullerenes formed by a compound with zincblend bulk structure. We find that GaP fullerenes up to 28 atoms have high symmetry, closed electronic shells, large HOMO-LUMO energy gaps and do not dissociate when ionized. We compare our results for GaP with those obtained by other groups for the corresponding BN clusters.

physics.chem-ph↗

arXiv2000

(Meta-)stable reconstructions of the diamond(111) surface: interplay between diamond- and graphite-like bonding

Off-lattice Grand Canonical Monte Carlo simulations of the clean diamond (111) surface, based on the effective many-body Brenner potential, yield the $(2\times1)$ Pandey reconstruction in agreement with \emph{ab-initio} calculations and predict the existence of new meta-stable states, very near in energy, with all surface atoms in three-fold graphite-like bonding. We believe that the long-standing debate on the structural and electronic properties of this surface could be solved by considering this type of carbon-specific configurations.

cond-mat.mtrl-sci↗

arXiv2000

Reconstructions of diamond (100) and (111) surfaces: Accuracy of the Brenner potential

We present a detailed comparison of the structural predictions of the effective many-body Brenner potential with those of ab-initio studies for known reconstructions of diamond (100) and (111) surfaces. These results suggest high reliability of the Brenner potential for dealing with carbon-based structures where different types of bonding are present at the same time.

cond-mat.mtrl-sci↗

arXiv2000

Onset of sliding friction in incommensurate systems

We study the dynamics of an incommensurate chain sliding on a periodic lattice, modeled by the Frenkel Kontorova hamiltonian with initial kinetic energy, without damping and driving terms. We show that the onset of friction at all velocities is due to a novel kind of dissipative parametric resonances, involving several resonant phonons which are driven by the (dissipationless) coupling of the center of mass motion to the phonons with wavevector related to the modulating potential. We establish quantitative estimates for their existence in finite systems and point out the analogy with the induction phenomenon in Fermi-Ulam-Pasta lattices.

cond-mat↗

arXiv1996

Band structure and optical anisotropy in V-shaped and T-shaped semiconductor quantum wires

We present a theoretical investigation of the electronic and optical properties of V- and T-shaped quantum wires. Valence band mixing as well as realistic sample geometries are fully included through an accurate and efficient approach that is described here in detail. We investigate the resulting valence band structure, which shows some significant peculiarities, such as an anomalously large spin splitting in the lowest heavy hole subband of T-shaped wires. For both classes of wires we obtain good agreement between calculated optical absorption and recent experimental spectra, and we demonstrate that the analysis of optical anisotropy can be used as an effective tool to extract information on valence states, usually very difficult to obtain otherwise.

cond-mat↗

arXiv1996

Valence band spectroscopy in V-grooved quantum wires

We present a combined theoretical and experimental study of the anisotropy in the optical absorption of V-shaped quantum wires. By means of realistic band structure calculations for these structures, we show that detailed information on the heavy- and light-hole states can be singled out from the anisotropy spectra {\em independently of the electron confinement}, thus allowing accurate valence band spectroscopy.

cond-mat↗