Towards efficient modelling of optical micromanipulation of complex structures

Computational methods for electromagnetic and light scattering can be used for the calculation of optical forces and torques. Since typical particles that are optically trapped or manipulated are on the order of the wavelength in size, approximate methods such as geometric optics or Rayleigh scattering are inapplicable, and solution or either the Maxwell equations or the vector Helmholtz equation must be resorted to. Traditionally, such solutions were only feasible for the simplest geometries; modern computational power enable the rapid solution of more general--but still simple--geometries such as axisymmetric, homogeneous, and isotropic scatterers. However, optically-driven micromachines necessarily require more complex geometries, and their computational modelling thus remains in the realm of challenging computational problems. We review our progress towards efficient computational modelling of optical tweezers and micromanipulation, including the trapping and manipulation of complex structures such as optical micromachines. In particular, we consider the exploitation of symmetry in the modelling of such devices.Comment: 5 pages, 4 figure

van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations

Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these materials is available, either from experiments or simulations. Here, using many-body perturbation and advanced density-functional theory techniques, we calculate the interlayer binding and exfoliation energies for a large number of layered compounds and show that, independent of the electronic structure of the material, the energies for most systems are around 20  meV/Å2. This universality explains the successful exfoliation of a wide class of layered materials to produce two-dimensional systems, and furthers our understanding the properties of layered compounds in general.Peer reviewe

d0 Ferromagnetic Interface Between Non-magnetic Perovskites

We use computational and experimental methods to study d0 ferromagnetism at a charge- imbalanced interface between two perovskites. In SrTiO3/KTaO3 superlattice calculations, the charge imbalance introduces holes in the SrTiO3 layer, inducing a d0 ferromagnetic half-metallic 2D electron gas at the interface oxygen 2p orbitals. The charge imbalance overrides doping by vacancies at realistic concentrations. Varying the constituent materials shows ferromagnetism to be a gen- eral property of hole-type d0 perovskite interfaces. Atomically sharp epitaxial d0 SrTiO3/KTaO3, SrTiO3 /KNbO3 and SrTiO3 /NaNbO3 interfaces are found to exhibit ferromagnetic hysteresis at room temperature. We suggest the behavior is due to high density of states and exchange coupling at the oxygen t1g band in comparison with the more studied d band t2g symmetry electron gas.Comment: 5 pages, 5 figure

Hydrogen transport on graphene: Competition of mobility and desorption

The results of molecular dynamics (MD) simulations of atomic hydrogen kinetics on graphene are presented. The simulations involve a combination of approaches based on Brenner carbon-hydrogen potential and first-principles force calculations. Both kinds of MD calculations predict very similar qualitative trends and reproduce equally well the features of hydrogen behavior, even such sophisticated modes as long correlated jump chains. Both approaches agree that chemisorbed hydrogen diffusion on graphene is strongly limited by thermal desorption. This limitation rules out long-range diffusion of hydrogen on graphene but does not exclude the short-range hydrogen diffusion contribution to hydrogen cluster nucleation and growth.Peer reviewe

Nitrogen-doped carbon nanotubes under electron irradiation simulated with a tight-binding model

Experiments show that nitrogen-doped carbon nanotubes subjected to the electron beam in a transmission electron microscope can easily lose dopant atoms and that overall they are less stable under electron irradiation than the pristine tubes. To understand the lower stability of nitrogen-doped nanotubes we use a density-functional-theory-based tight-binding model and simulate impacts of energetic electrons onto the nanotubes. We show that the dopant atom displacement energy and thus the electron threshold energy is lower for nanotubes with smaller diameter and that, independent of the nanotube diameter, the dopant nitrogen atoms can be displaced more easily than the host carbon atoms. Our results set a limit on the threshold electron energy for damage production in N-doped tubes and indicate that spatially localized electron irradiation of doped nanotubes can be used for local atomic and band structure engineering.Peer reviewe

A Simple Analytical Model of the Angular Momentum Transformation in Strongly Focused Light Beams

A ray-optics model is proposed to describe the vector beam transformation in a strongly focusing optical system. In contrast to usual approaches basing on the focused field distribution near the focal plane, we employ the transformed beam pattern formed immediately near the exit pupil. In this cross section, details of the output field distribution are of minor physical interest but proper allowance is made for transformation of the incident beam polarization state. This enables to obtain the spin and orbital angular momentum representations which are valid everywhere in the transformed beam space. Simple analytical results are available for the transversely homogeneous circularly polarized incident beam limited only by the circular aperture. Behavior of the spin and orbital angular momenta of the output beam and their dependences on the focusing strength (aperture angle) are analyzed. The obtained analytical results are in good qualitative and reasonable quantitative agreement to the calculation performed for the spatially inhomogeneous Gaussian and Laguerre-Gaussian beams. In application to Laguerre-Gaussian beams, the model provides possibility for analyzing the angular momentum transformation in beams already possessing some mixture of the spin and orbital angular momenta. The model supplies efficient and physically transparent means for qualitative analysis of the spin-to-orbital angular momentum conversion. It can be generalized to incident beams with complicated spatial and polarization structure.Comment: 18 pages, 5 figures. The paper has appeared as an attempt to clearly understand transformations of the light beam polarization in the course of strong focusing. It provides description of the optical vortex formation after focusing a circularly polarized beam and explains why the the orbital angular momentum emerges in the focused bea

Microscopic structure of oxygen defects in gallium arsenide

Accurate total-energy pseudopotential methods are used to study the structures, binding energies, and local vibrational modes of various models for the Ga-O-Ga defect in GaAs. We find that the previously proposed models, OAs (an off-centered substitutional oxygen in arsenic vacancy) and OI (an oxygen atom occupying a tetrahedral interstitial site), are inconsistent with experimental data. We introduce a model, (AsGa)2−OAs (two arsenic antisites and one off-centered substitutional oxygen in arsenic vacancy), the properties of which are in excellent agreement with experimental characterizations.Peer reviewe

Improved optically driven microrotors

Two-photon polymerization of optically curing resins is a powerful method to fabricate micron sized objects which can be used as tools to measure properties at small scales. These microdevices can be driven by means of externally applied focused laser beams (optical tweezers) through angular momentum exchange, giving rise to a net torque. The advantage of the optical drive is that no contact is required, therefore making the microdevices suited to non-invasive biological applications. The fabrication method is versatile and allows building objects of any 3D shape. We discuss the design and modelling of various optically driven rotors. In particular, we consider fabrication of microspheres with an internal shape birefringence in order to obtain rotation in an optical trap. The reason for fabricating this type of object is that they are well-suited for studies of mechanical properties of single biomolecules such as the torsional stiffness of DNA or torque generated by molecular motors. The microspheres fabricated are able to transduce torques of 2000 pNnm with optical powers of 500 mW and could be rotated with frequencies up to 40 Hz in circularly polarized light

Parameterization of ion-induced nucleation rates based on ambient observations

Atmospheric ions participate in the formation of new atmospheric aerosol particles, yet their exact role in this process has remained unclear. Here we derive a new simple parameterization for ion-induced nucleation or, more precisely, for the formation rate of charged 2-nm particles. The parameterization is semi-empirical in the sense that it is based on comprehensive results of one-year-long atmospheric cluster and particle measurements in the size range ~1–42 nm within the EUCAARI (European Integrated project on Aerosol Cloud Climate and Air Quality interactions) project. Data from 12 field sites across Europe measured with different types of air ion and cluster mobility spectrometers were used in our analysis, with more in-depth analysis made using data from four stations with concomitant sulphuric acid measurements. The parameterization is given in two slightly different forms: a more accurate one that requires information on sulfuric acid and nucleating organic vapor concentrations, and a simpler one in which this information is replaced with the global radiation intensity. These new parameterizations are applicable to all large-scale atmospheric models containing size-resolved aerosol microphysics, and a scheme to calculate concentrations of sulphuric acid, condensing organic vapours and cluster ions