arXiv subjects

Nicola Manini

Publications and source records attributed to Nicola Manini.

At least 55 records · Page 3Linked to original sources

arXiv2010

Comment to "Imaging the atomic orbitals of carbon atomic chains with field-emission electron microscopy"

The observation of a stable doublet pattern in the field-emission electron microscopy of a linear atomic chain requires a stable mechanism breaking the axial symmetry, which is not identified correctly by Mikhailovskij et al. [Phys. Rev. B 80, 165404 (2009)]. Using microscopic calculations, we attribute the observed pattern to the symmetry breaking produced by the ligand where the chain is attached, plus carbon pi-bonding alternation.

cond-mat.mes-hall↗

arXiv2009

Tribology of the lubricant quantized-sliding state

In the framework of Langevin dynamics, we demonstrate clear evidence of the peculiar quantized sliding state, previously found in a simple 1D boundary lubricated model [Phys. Rev. Lett. 97, 056101 (2006)], for a substantially less idealized 2D description of a confined multi-layer solid lubricant under shear. This dynamical state, marked by a nontrivial ``quantized'' ratio of the averaged lubricant center-of-mass velocity to the externally imposed sliding speed, is recovered, and shown to be robust against the effects of thermal fluctuations, quenched disorder in the confining substrates, and over a wide range of loading forces. The lubricant softness, setting the width of the propagating solitonic structures, is found to play a major role in promoting in-registry commensurate regions beneficial to this quantized sliding. By evaluating the force instantaneously exerted on the top plate, we find that this quantized sliding represents a dynamical ``pinned'' state, characterized by significantly low values of the kinetic friction. While the quantized sliding occurs due to solitons being driven gently, the transition to ordinary unpinned sliding regimes can involve lubricant melting due to large shear-induced Joule heating, for example at large speed.

cond-mat.mtrl-sci↗

arXiv2009

Effects of axial torsion on sp carbon atomic nanowires

Ab-initio calculations within Density Functional Theory combined with experimental Raman spectra on cluster-beam deposited pure carbon films provide a consistent picture of sp-carbon chains stabilized by sp^3 or sp^2 terminations, the latter being sensitive to torsional strain. This unexplored effect promises many exciting applications since it allows one to modify the conductive states near the Fermi level and to switch on and off the on-chain pi-electron magnetism.

cond-mat.mtrl-sci↗

arXiv2009

Atomistic simulations of the sliding friction of graphene flakes

Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the flake was assumed to be geometrically perfect and rigid, while the substrate is represented by a static periodic potential, our fully-atomistic model includes quantum mechanics with the chemistry of bond breaking and bond formation, and the flexibility of the flake. These realistic features, include in particular the crucial role of the flake rotation in determining the static friction, in qualitative agreement with experimental observations.

cond-mat.mes-hall↗

arXiv2009

Algebraic-matrix calculation of vibrational levels of triatomic molecules

We introduce an accurate and efficient algebraic technique for the computation of the vibrational spectra of triatomic molecules, of both linear and bent equilibrium geometry. The full three-dimensional potential energy surface (PES), which can be based on entirely {\it ab initio} data, is parameterized as a product Morse-cosine expansion, expressed in bond-angle internal coordinates, and includes explicit interactions among the local modes. We describe the stretching degrees of freedom in the framework of a Morse-type expansion on a suitable algebraic basis, which provides exact analytical expressions for the elements of a sparse Hamiltonian matrix. Likewise, we use a cosine power expansion on a spherical harmonics basis for the bending degree of freedom. The resulting matrix representation in the product space is very sparse and vibrational levels and eigenfunctions can be obtained by efficient diagonalization techniques. We apply this method to carbonyl sulfide OCS, hydrogen cyanide HCN, water H$_2$O, and nitrogen dioxide NO$_2$. When we base our calculations on high-quality PESs tuned to the experimental data, the computed spectra are in very good agreement with the observed band origins.

physics.chem-ph↗

arXiv2008

The role of lubricant molecular shape in microscopic friction

With the help of a simple two-dimensional model we simulate the tribological properties of a thin lubricant film consisting of linear (chain) molecules in the ordinary soft-lubricant regime. We find that friction generally increases with chain length, in agreement with their larger bulk viscosity. When comparing the tribological properties of molecules which stick bodily to the substrates with others carrying a single sticking termination, we find that the latter generally yield a larger friction than the former.

cond-mat.soft↗

arXiv2008

Role of transverse displacements for a quantized-velocity state of the lubricant

Within the idealized scheme of a 1-dimensional Frenkel-Kontorova-like model, a special "quantized" sliding state was found for a solid lubricant confined between two periodic layers [PRL 97, 056101 (2006)]. This state, characterized by a nontrivial geometrically fixed ratio of the mean lubricant drift velocity and the externally imposed translational velocity v_ext, was understood as due to the kinks (or solitons), formed by the lubricant due to incommensuracy with one of the substrates, pinning to the other sliding substrate. A quantized sliding state of the same nature is demonstrated here for a substantially less idealized 2-dimensional model, where atoms are allowed to move perpendicularly to the sliding direction and interact via Lennard-Jones potentials. Clear evidence for quantized sliding at finite temperature is provided, even with a confined solid lubricant composed of multiple (up to 6) lubricant layers. Characteristic backward lubricant motion produced by the presence of "anti-kinks" is also shown in this more realistic context.

cond-mat.mtrl-sci↗

arXiv2007

Ab-initio self-energy corrections in systems with metallic screening

The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and insulators, a spurious gap opens at the Fermi energy. Systematic methods to include intraband contributions to the polarizability exist, but require a computationally intensive Fermi-surface integration. We propose a numerically cheap and stable method, based on a fit of the power expansion of the polarizability in the small-q region. We test it on the homogeneous electron gas and on real metals such as sodium and aluminum.

cond-mat.mtrl-sci↗

arXiv2007

Lubricated friction between incommensurate substrates

This paper is part of a study of the frictional dynamics of a confined solid lubricant film - modelled as a one-dimensional chain of interacting particles confined between two ideally incommensurate substrates, one of which is driven relative to the other through an attached spring moving at constant velocity. This model system is characterized by three inherent length scales; depending on the precise choice of incommensurability among them it displays a strikingly different tribological behavior. Contrary to two length-scale systems such as the standard Frenkel-Kontorova (FK) model, for large chain stiffness one finds that here the most favorable (lowest friction) sliding regime is achieved by chain-substrate incommensurabilities belonging to the class of non-quadratic irrational numbers (e.g., the spiral mean). The well-known golden mean (quadratic) incommensurability which slides best in the standard FK model shows instead higher kinetic-friction values. The underlying reason lies in the pinning properties of the lattice of solitons formed by the chain with the substrate having the closest periodicity, with the other slider.

cond-mat.mtrl-sci↗

arXiv2007

Systematic calculation of molecular vibrational spectra through a complete Morse expansion

We propose an accurate and efficient method to compute vibrational spectra of molecules, based on exact diagonalization of an algebraically calculated matrix based on powers of Morse coordinate. The present work focuses on the 1D potential of diatomic molecules: as typical examples, we apply this method to the standard Lennard-Jones oscillator, and to the ab initio potential of the H2 molecule. Global cm-1 accuracy is exhibited through the H2 spectrum, obtained through the diagonalization of a 30 x 30 matrix. This theory is at the root of a new method to obtain globally accurate vibrational spectral data in the context of the multi-dimensional potential of polyatomic molecules, at an affordable computational cost.

physics.chem-ph↗

arXiv2007

An optimized algebraic basis for molecular potentials

The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted quantum-mechanical basis, specifically tuned to the molecular potential. A substantial improvement is achieved while still retaining the full advantage of the simplicity and numerical light-weightedness of an algebraic approach. In the scheme we propose, the basis is parameterized by two quantities which can be adjusted to best suit the molecular potential through a simple minimization procedure.

physics.chem-ph↗

arXiv2007

Solitons and exact velocity quantization of incommensurate sliders

We analyze in some detail the recently discovered velocity quantization phenomena in the classical motion of an idealized one-dimensional solid lubricant, consisting of a harmonic chain interposed between two periodic sliders. The ratio w = v_cm/v_ext of the chain center-of-mass velocity to the externally imposed relative velocity of the sliders is pinned to exact ``plateau'' values for wide ranges of parameters, such as sliders corrugation amplitudes, external velocity, chain stiffness and dissipation, and is strictly determined by the commensurability ratios alone. The phenomenon is caused by one slider rigidly dragging the density solitons (kinks/antikinks) that the chain forms with the other slider. Possible consequences of these results for some real systems are discussed.

cond-mat.mtrl-sci↗

arXiv2006

Kink plateau dynamics in finite-size lubricant chains

We extend the study of velocity quantization phenomena recently found in the classical motion of an idealized 1D model solid lubricant -- consisting of a harmonic chain interposed between two periodic sliding potentials [Phys. Rev. Lett. 97, 056101 (2006)]. This quantization is due to one slider rigidly dragging the commensurate lattice of kinks that the chain forms with the other slider. In this follow-up work we consider finite-size chains rather than infinite chains. The finite size (i) permits the development of robust velocity plateaus as a function of the lubricant stiffness, and (ii) allows an overall chain-length re-adjustment which spontaneously promotes single-particle periodic oscillations. These periodic oscillations replace the quasi-periodic motion produced by general incommensurate periods of the sliders and the lubricant in the infinite-size model. Possible consequences of these results for some real systems are discussed.

cond-mat.mtrl-sci↗

arXiv2006

Hysteresis from dynamically pinned sliding states

We report a surprising hysteretic behavior in the dynamics of a simple one-dimensional nonlinear model inspired by the tribological problem of two sliding surfaces with a thin solid lubricant layer in between. In particular, we consider the frictional dynamics of a harmonic chain confined between two rigid incommensurate substrates which slide with a fixed relative velocity. This system was previously found, by explicit solution of the equations of motion, to possess plateaus in parameter space exhibiting a remarkable quantization of the chain center-of-mass velocity (dynamic pinning) solely determined by the interface incommensurability. Starting now from this quantized sliding state, in the underdamped regime of motion and in analogy to what ordinarily happens for static friction, the dynamics exhibits a large hysteresis under the action of an additional external driving force F_ext. A critical threshold value F_c of the adiabatically applied force F_ext is required in order to alter the robust dynamics of the plateau attractor. When the applied force is decreased and removed, the system can jump to intermediate sliding regimes (a sort of ``dynamic'' stick-slip motion) and eventually returns to the quantized sliding state at a much lower value of F_ext. On the contrary no hysteretic behavior is observed as a function of the external driving velocity.

cond-mat.mtrl-sci↗

arXiv2006

Asymmetric frictional sliding between incommensurate surfaces

We study the frictional sliding of two ideally incommensurate surfaces with a third incommensurate sheet - a sort of extended lubricant - in between. When the mutual ratios of the three periodicities in this sandwich geometry are chosen to be the golden mean ϕ=(1+\sqrt 5)/2, this system is believed to be statically pinned for any choice of system parameters. In the present study we overcome this pinning and force the two "substrates" to slide with a mutual velocity V_ext, analyzing the resulting frictional dynamics. An unexpected feature is an asymmetry of the relative sliding velocity of the intermediate lubricating sheet relative to the two substrates. Strikingly, the velocity asymmetry takes an exactly quantized value which is uniquely determined by the incommensurability ratio, and absolutely insensitive to all other parameters. The reason for quantization of the velocity asymmetry will be addressed. This behavior is compared and contrasted to the corresponding one obtained for a representative cubic irrational, the spiral mean ω.

cond-mat.mtrl-sci↗

arXiv2006

Exactly quantized dynamics of classical incommensurate sliders

We report peculiar velocity quantization phenomena in the classical motion of an idealized 1D solid lubricant, consisting of a harmonic chain interposed between two periodic sliders. The ratio v_cm/v_ext of the chain center-of-mass velocity to the externally imposed relative velocity of the sliders stays pinned to exact "plateau" values for wide ranges of parameters, such as sliders corrugation amplitudes, external velocity, chain stiffness and dissipation, and is strictly determined by the commensurability ratios alone. The phenomenon is explained by one slider rigidly dragging the kinks that the chain forms with the other slider. Possible consequences of these results for some real systems are discussed.

cond-mat.mtrl-sci↗

arXiv2006

Mean-Field vs Monte-Carlo equation of state for the expansion of a Fermi superfluid in the BCS-BEC crossover

The equation of state (EOS) of a Fermi superfluid is investigated in the BCS-BEC crossover at zero temperature. We discuss the EOS based on Monte-Carlo (MC) data and asymptotic expansions and the EOS derived from the extended BCS (EBCS) mean-field theory. Then we introduce a time-dependent density functional, based on the bulk EOS and Landau's superfluid hydrodynamics with a von Weizsäcker-type correction, to study the free expansion of the Fermi superfluid. We calculate the aspect ratio and the released energy of the expanding Fermi cloud showing that MC EOS and EBCS EOS are both compatible with the available experimental data of $^6$Li atoms. We find that the released energy satisfies an approximate analytical formula that is quite accurate in the BEC regime. For an anisotropic droplet, our numerical simulations show an initially faster reversal of anisotropy in the BCS regime, later suppressed by the BEC fluid.

cond-mat.other↗

arXiv2006

Expansion of a Fermi Cloud in the BCS-BEC Crossover

We study the free expansion of a dilute two-component Fermi gas with attractive interspecies interaction in the BCS-BEC crossover. We apply a time-dependent parameter-free density-functional theory by using two choices of the equation of state: an analytic formula based on Monte Carlo data and the mean-field equation of state resulting from the extended BCS equations. The calculated axial and transverse radii and the aspect ratio of the expanding cloud are compared to experimental data on vapors of ^6Li atoms. Remarkably, the mean-field theory shows a better agreement with the experiments than the theory based on the Monte Carlo equation of state. Both theories predict a measurable dependence of the aspect ratio on expansion time and on scattering length.

cond-mat.stat-mech↗