A microscopic approach to Casimir and Casimir–Polder forces between metallic bodies

We consider the Casimir–Polder interaction energy between a metallic nanoparticle and a metallic plate, as well as the Casimir interaction energy between two macroscopic metal plates, in terms of the many-body dispersion interactions between their constituents. Expressions for two- and three-body dispersion interactions between the microscopic parts of a real metal are first obtained, both in the retarded and non-retarded limits. These expressions are then used to evaluate the overall two- and three-body contributions to the macroscopic Casimir–Polder and Casimir force, and to compare them with each other, for the two following geometries: metal nanoparticle/half-space and half-space/half-space, where all the materials are assumed perfect conductors. The above evaluation is obtained by summing up the contributions from the microscopic constituents of the bodies (metal nanoparticles). In the case of nanoparticle/half-space, our results fully agree with those that can be extracted from the corresponding macroscopic results, and explicitly show the non-applicability of the pairwise approximation for the geometry considered. In both cases, we find that, while the overall two-body contribution yields an attractive force, the overall three-body contribution is repulsive. Also, they turn out to be of the same order, consistently with the known non applicability of the pairwise approximation. The issue of the rapidity of convergence of the many-body expansion is also briefly discussed.     

Dynamical van der Waals atom–surface interaction

We obtained new nonrelativistic expression for the dynamical van der Waals atom–surface interaction energy of a very convenient form for different applications. It is shown that classical result (Ferrell and Ritchie, 1980) holds only for a very slowly moving atom. In general case, the van der Waals atom–surface interaction energy manifests strong nonlinear dependence on the velocity and distance. In close vicinity of metal and dielectric surfaces and velocities ranging from 1 to 10 bohr units the dynamical van der Waals potential proves to be several times lower than in the static case and goes to the static values with increasing the distance and (or) decreasing the velocity.     

Spin–phonon coupling in van der Waals antiferromagnet VOCl

We report magnetization and Raman spectroscopy study on single crystals of VOCl, a van der Waals antiferromagnetic material. Magnetization measurement confirms an antiferromagnetic transition at 79 K and a magnetic easy axis along crystallographic a direction. The temperature-dependent Raman spectrum reveals five peaks at 30 K. Below the Neel temperature TN, the Raman-active modes 247 cm~(-1) and 404 cm~(-1) remarkably deviate from the standard Boltzmann function,which is ascribed to the strong magnetoelastic coupling between spins and phonons. We further observe an anomaly in 383 cm~(-1) mode at around 150 K. This coincides with the broad maximum in VOCl's magnetic susceptibility, suggesting a development of short-ranged magnetic order at this temperature.     

Towards an understanding of the helium–acetylene van der Waals complex

The weakly bound complex He–C₂D₂ is studied in the ν ₃ fundamental band of C₂D₂ (≈2440?cm^?1) using a tuneable infrared diode laser to probe a pulsed supersonic slit jet expansion. This is the first published spectrum for helium–acetylene. Transitions observed in the region of the C₂D₂ R(0) line are assigned with the help of theoretical results based on an ab initio intermolecular potential, and fitted using a simple Coriolis model. The results indicate that the complex is rather close to the free rotor limit, helping to explain the absence of previous data. Scaled parameters from the model are used to predict a spectrum for He–C₂H₂.     

Ultrafast interlayer photocarrier transfer in graphene–MoSe_2 van der Waals heterostructure

We report the fabrication and photocarrier dynamics in graphene–MoSe_2 heterostructures. The samples were fabricated by mechanical exfoliation and manual stacking techniques. Ultrafast laser measurements were performed on the heterostructure and MoSe_2 monolayer samples. By comparing the results, we conclude that photocarriers injected in MoSe_2 of the heterostructure transfer to graphene on an ultrafast time scale. The carriers in graphene alter the optical absorption coefficient of MoSe_2. These results illustrate the potential applications of this material in optoelectronic devices.     

Absorptive reduction and width narrowing in Λ-type atoms confined between two dielectric walls

This paper investigates the absorptive reduction and the width narrowing of electromagnetically induced transparency （EIT） in a thin vapour film of A-type atoms confined between two dielectric walls whose thickness is comparable with the wavelength of the probe field. The absorptive lines of the weak probe field exhibit strong reductions and very narrow EIT dips, which mainly results from the velocity slow-down effects and transient behaviour of atoms in a confined system. It is also shown that the lines are modified by the strength of the coupling field and the ratio of L/λ, with L the film thickness and λthe wavelength of the probe field. A simple robust recipe for EIT in a thin medium is achievable in experiment.     

Ab initio intermolecular potential energy surfaces for the Ar–NCCN van der Waals complexes

The intermolecular potential energy surface of complex pairing argon with cyanogen molecule (NCCN) was calculated using the coupled cluster with single and double and perturbative triple excitations (CCSD(T)) with aug-cc-pvdz basis set extended with a set of mid-bond (3s3p2d1f1g) functions. The interaction energies were calculated by the supermolecular approach with the full counterpoise correction for the basis set superposition error. The calculated potential energies were fitted to an analytical expression. The calculated Ar–NCCN potential energy surface shows a global minimum at 3.35 Å, the distance between argon and centre of mass of cyanogen, for the T-shaped geometry and two local minimum at distance of 5.54 Å for the linear geometry on one side of cyanogen. Finally, the interaction second virial coefficients were calculated using the fitted potential energy surface and were compared with those obtained by the parameters of the Beattie–Bridgeman equation of states of pure argon and cyanogens fluids, approximately.     

Connection between parameters of the Murrell–Sorbie and Fayyazuddin potentials

A connection between the Murrell–Sorbie and the Fayyazuddin potential energy functions were established by obtaining conversion matrices that convert the former's parameters into the latter and vice versa. This was attained by rearranging the Fayyazuddin potential into another, but equivalent, form comparable to the Murrell–Sorbie function with the aid of series expansion. A list of 71 sets of Fayyazuddin diatomic parameters were generated by applying one of the conversion matrices on the Huxley–Murrell data [J. Chem. Soc. Faraday Trans. II 79, 323 (1983)]. Verification of the developed conversion matrices was performed by plotting the Murrell–Sorbie and the Fayyazuddin functions using the Huxley–Murrell data and the converted data, respectively. Potential energy plots of typical (OSi) and extreme (FO, BeS and HH) diatomic parameters exhibit very good agreement between the two potential functions considered, thereby confirming the conversion matrices’ validity. Slight discrepancies of the plotted diatomic energy curves further suggest the comparative suitability of the Fayyazuddin potential for curve-fitting harder, rather than softer, bonds.     

Rotational spectrum,dynamics and bond energy of 2,5-dihydrofuran—krypton van der Waals complex

The equilibrium conformation, dynamics and dissociation energy of the weakly bonded 2,5-dihydrofuran-Kr complex have been deduced from its free jet millimetre-wave spectrum. The equilibrium distance of Kr with respect to the centre of mass of the molecule is 3.61 Å, with Kr tilted 12.8° from the perpendicular to the centre of mass of the ring towards the oxygen atom. The dissociation energy is estimated from the centrifugal distortion constant D_J to be about 3.5kJ mol^?1.     

Magnetic Order and Its Interplay with Structure Phase Transition in van der Waals Ferromagnet Ⅵ3

Van der Waals magnet Ⅵ3 demonstrates intriguing magnetic properties that render it great for use in various applications.However,its microscopic magnetic struct...     

Accurate ground-state potential energy surfaces of the C2H2–Kr and C2H2–Xe van der Waals complexes

Accurate ab initio intermolecular potential energy surfaces (IPES) have been obtained for the first time for the ground electronic state of the C₂H₂–Kr and C₂H₂–Xe van der Waals complexes. Extensive tests, including complete basis set and all-electron scalar relativistic results, support their calculation at the CCSD(T) level of theory, using small-core relativistic pseudopotentials for the rare-gas atoms and aug-cc-pVQZ basis sets extended with a set of 3s3p2d1f1g mid-bond functions. All results are corrected for the basis set superposition error. The importance of the scalar relativistic and rare-gas outer-core (n–1)d correlation effects is investigated. The calculated IPES, adjusted to analytical functions, are characterized by global minima corresponding to skew T-shaped geometries, in which the Jacobi vector positioning the rare-gas atom with respect to the center of mass of the C₂H₂ moiety corresponds to distances of 4.064 and 4.229?Å, and angles of 65.22° and 68.67° for C₂H₂–Kr and C₂H₂–Xe, respectively. The interaction energy of both complexes is estimated to be ?151.88 (1.817?kJ?mol^?1) and ?182.76?cm^?1 (2.186?kJ?mol^?1), respectively. The evolution of the topology of the IPES as a function of the rare-gas atom, from He to Xe, is also discussed.     

van der Waals gap-inserted light-emitting p–n heterojunction of ZnO nanorods/graphene/p-GaN film

We report on the electroluminescent (EL) and electrical characteristics of graphene-inserted ZnO nanorods (NRs)/p-GaN heterojunction diode. In a comparative study, ZnO NRs/p-GaN and ZnO NRs/graphene/p-GaN heterojunctions exhibit white and yellow EL emissions, respectively, at reverse bias (rb) voltages. The different EL colors are results of different dichromatic EL peak intensity ratios between 2.25 and 2.8 eV light emissions which are originated from ZnO and p-GaN sides, respectively. The 2.25 eV EL is predominant in both the heterojunctions, because of recombination by numerous electrons tunneled from p-GaN to ZnO across the thin barriers of the staggered broken gap with a large band offset in ZnO/p-GaN and the van der Waals (vdW) gap formed by graphene insertion at ZnO NRs/p-GaN. However, as for the 2.8 eV EL intensity, ZnO NRs/graphene/p-GaN hardly shows the EL emission, whereas ZnO NRs/p-GaN exhibits the substantially strong EL peak. We discuss that the significantly reduced 2.8 eV EL emission of ZnO NRs/graphene/p-GaN is a result of decreased depletion layer thickness at p-GaN side where the recombination events occur for 2.8 eV EL before the reverse bias-driven tunneling because the insertion of graphene (or vdW gap barrier) inhibits the carrier diffusion whose amount determines the depletion thickness when forming the heterojunctions. This study opens a way of suppressing (or enhancing) the specific EL wavelength for the dichromatic EL-emitting heterojunctions simply by inserting atom-thick vdW layer.     

Geometric approach to Kac–Moody and Virasoro algebras

In this paper we show the existence of a group acting infinitesimally transitively on the moduli space of pointed-curves and vector bundles (with formal trivialization data) and whose Lie algebra is an algebra of differential operators. The central extension of this Lie algebra induced by the determinant bundle on the Sato Grassmannian is precisely a semidirect product of a Kac–Moody algebra and the Virasoro algebra. As an application of this geometric approach, we give a local Mumford-type formula in terms of the cocycle associated with this central extension. Finally, using the original Mumford formula we show that this local formula is an infinitesimal version of a general relation in the Picard group of the moduli of vector bundles on a family of curves (without any formal trivialization).     

Trajectory approach to the Schrödinger–Langevin equation with linear dissipation for ground states

The Schrödinger–Langevin equation with linear dissipation is integrated by propagating an ensemble of Bohmian trajectories for the ground state of quantum systems. Substituting the wave function expressed in terms of the complex action into the Schrödinger–Langevin equation yields the complex quantum Hamilton–Jacobi equation with linear dissipation. We transform this equation into the arbitrary Lagrangian–Eulerian version with the grid velocity matching the flow velocity of the probability fluid. The resulting equation is simultaneously integrated with the trajectory guidance equation. Then, the computational method is applied to the harmonic oscillator, the double well potential, and the ground vibrational state of methyl iodide. The excellent agreement between the computational and the exact results for the ground state energies and wave functions shows that this study provides a synthetic trajectory approach to the ground state of quantum systems.     

New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces

Using the coupled cluster singles and doubles method together with the recently developed LPol-n (n?=?ds, dl, fs, fl), the aug-pc-2, the SVPD, the TZVPD and Dunning's x-aug-cc-pVXZ basis sets, we calculate the interaction induced electric dipole moment and polarizability of the CO–Ne van der Waals complex. We consider the effect of extending the bases with different sets of mid-bond functions, and after a systematic basis set study carried out at a representative set of intermolecular geometries, we select the aug-cc-pVTZ, the aug-pc-2, the LPol-fs and the TZVPD bases with a set of 3s3p2d1f1g mid-bond functions placed in the middle of the van der Waals bond for the evaluation of the whole interaction induced property surfaces. After having determined the optimal parameters of appropriate analytical functions fitting the interaction induced properties, the resulting surfaces are used in semiclassical calculations of the dielectric and refractivity second virial coefficients of the system. All through this study the results obtained with Dunning's basis set hierarchy and reported in Phys. Chem. Chem. Phys., 11, 9871 (2009) are taken as reference.     

Rovibrational spectra of the Ar–D2O and Kr–D2O van der Waals complexes in the v2 bend region of D2O

Rovibrational spectra of Ar–D₂O and Kr–D₂O complexes are measured in the v₂ bend region of D₂O monomer using a tunable mid-infrared diode laser spectrometer. One para and two ortho bands for both complexes are identified and then analyzed in terms of a nearly free internal rotor model. Molecular constants for the excited vibrational states, including band-origin, rotational and centrifugal distortion constants, and Coriolis coupling constant, are determined accurately. A comparison of the observed band-origins of Ar–D₂O and Kr–D₂O with the previous results of Ne–D₂O shows regular trends of shift from Kr–D₂O to Ne–D₂O.     

Periodic trends governing the interactions between impurity atoms [H–Ar] and α-U

The binding energies, geometries, charges and electronic structures of a series of impurity atoms [H–Ar] interacting with the α-U lattice in various configurations were assessed by means of density functional theory calculations. Periodic trends governing the binding energy were highlighted and related to the electronic properties of the impurity atoms, with some consideration given to the band-structure of α-U. The strongest bound impurity atoms include [C, N, O] and [Si, P, S]. The general trends in the binding energy can be reproduced by a simple parameterisation in terms of the electronegativity (charge-transfer) and covalent radius (elasticity theory) of the impurity atom. The strongest bound atoms deviate from this model, due to their ability to bind with an optimum mixture of covalency and ionicity. This last point is evidenced by the partial overlap of the impurity atom p-band with the hybrid d–/f-band of α-U. It is expected that the trends and general behaviour reported in this work can be extended to the interactions of impurity atoms with other metallic systems.     

Three-dimensional chaotic autonomous van der pol–duffing type oscillator and its fractional-order form

In this paper, a three-dimensional autonomous Van der Pol-Duffing (VdPD) type oscillator is proposed. The three-dimensional autonomous VdPD oscillator is obtained by replacing the external periodic drive source of two-dimensional chaotic nonautonomous VdPD type oscillator by a direct positive feedback loop. By analyzing the stability of the equilibrium points, the existence of Hopf bifurcation is established. The dynamical properties of proposed three-dimensional autonomous VdPD type oscillator is investigated showing that for a suitable choice of the parameters, it can exhibit periodic behaviors, chaotic behaviors and coexistence between periodic and chaotic attractors. Moreover, the physical existence of the chaotic behavior and coexisting attractors found in three-dimensional proposed autonomous VdPD type oscillator is verified by using Orcard-PSpice software. A good qualitative agreement is shown between the numerical simulations and Orcard-PSpice results. In addition, fractional-order chaotic three-dimensional proposed autonomous VdPD type oscillator is studied. The lowest order of the commensurate form of this oscillator to exhibit chaotic behavior is found to be 2.979. The stability analysis of the controlled fractional-order-form of proposed three-dimensional autonomous VdPD type oscillator at its equilibria is undertaken using Routh–Hurwitz conditions for fractional-order systems. Finally, an example of observer-based synchronization applied to unidirectional coupled identical proposed chaotic fractional-order oscillator is illustrated. It is shown that synchronization can be achieved for appropriate coupling strength.