Related papers: Curvature effect on the interaction between folded…
We present a study of the optical response of compact and hollow icosahedral clusters containing up to 868 silver atoms by means of time-dependent density functional theory. We have studied the dependence on size and morphology of both the…
We present a computational study for the equilibrium shape of gold nanoparticles. By linking extensive quantum-mechanical calculations, based on Density-Functional Theory (DFT) to Wulff construction, we predict equilibrium shapes that are…
We present density functional theory (DFT) calculations for 6H-SiC$\{0001\}$ surfaces with different surface stackings and terminations. We compare the relative stability of different $(0001)$ and $(000\bar1)$ surfaces in terms of their…
We investigate the ground-state properties of triangular graphene nanoflakes with zigzag edge configurations. The description of zero-dimensional nanostructures requires accurate many-body techniques since the widely used density-functional…
We use virial series to study the equilibrium properties of confined soft-spheres fluids interacting through the inverse-power potentials. The confinement is induced by hard walls with planar, spherical and cylindrical shapes. We evaluate…
We consider the CFT that arises from the D1-D5 system in the presence of a constant background gauge potential which couples to the R-charge of the theory: this potential effectively changes the periodicities of the fermions. By the AdS/CFT…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
Based on the thermodynamic variation to the free energy functional, we propose a sharp-interface model for simulating solid-state dewetting of thin films on rigid curved substrates in two dimensions. This model describes the interface…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
The general covariance of the Dirac equation is exploited in order to explore the curvature effects appearing in the electronic properties of graphene. Two physical situations are then considered: the weak curvature regime, with…
A continuum model to study the influence of dislocations on the electronic properties of condensed matter systems is described and analyzed. The model is based on a geometrical formalism that associates a density of dislocations with the…
We discuss the general question of which conformal field theories have dual descriptions in terms of quantum gravity theories on anti-de Sitter space. We analyze in detail the case of a deformed product of n conformal field theories (each…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
The large curvature effects on micromagnetic energy of a thin ferromagnetic film with nonlocal dipolar energy are considered. We predict that the dipolar interaction and surface curvature can produce perpendicular anisotropy which can be…
Mixtures of nanoparticles and polymer-like objects are encountered in many nanotechnological applications and biological systems. We study the behavior of grafted polymer layers decorated by nanoparticles that are attracted to the polymers…
The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…
The entanglement entropy of three-dimensional conformal field theories contains a universal contribution coming from corners in the entangling surface. We study these contributions in a holographic framework and, in particular, we consider…
We report, through experimental observations and computer simulations, that atomic lattice interlocking can determine whether an object rolls or slides on a surface. We have quantitatively manipulated carbon nanotubes (CNTs) on a variety of…
Nanographite systems, where graphene sheets of the orders of the nanometer size are stacked, show novel magnetic properties, such as, spin-glass like behaviors and the change of ESR line widths in the course of gas adsorptions. We…