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Vladimír Zobač

Publications and source records attributed to Vladimír Zobač.

4 recordsLinked to original sources

Atom diffraction in the strong-coupling regime

Analytic methods based on matter-wave diffraction are a cornerstone in condensed-matter research, providing access to static and dynamic materials properties down to the atomic level. In these experiments, the shape of the diffraction pattern is largely determined by the lattice at equilibrium whereas vibrationally-induced distortions are treated perturbatively. Here, we show that the perturbative approach does not hold for helium diffracted at kiloelectronvolt energy through freestanding single-layer graphene. In this case, we enter a new regime of strong coupling where the projectile strongly interacts with the electron density of several lattice atoms simultaneously, leading to phase shifts of several radians. In consequence, lattice distortions introduce a significant phase spread that cannot be described by the typically employed Debye-Waller factor. We show that the weak-coupling regime is retained for atomic hydrogen diffraction. The experimental results are supported by simulations, providing a regime-independent approach to describe the influence of phonons on atom diffraction phenomena.

quant-ph↗

Diffraction of atomic matter waves through a 2D crystal

Diffraction of atoms from surfaces provides detailed insights into structures, interactions, and dynamical processes. However, currently the method is limited to measurements in reflection - diffraction through materials has only been demonstrated for subatomic particles and is an outstanding challenge for atoms. We diffract helium and hydrogen atoms at kiloelectronvolt energies through single-layer graphene at normal incidence. Despite the atoms' high kinetic energy as well as coupling to the electronic system of graphene, we observe coherent scattering. This preservation of coherence was the result of the limited momentum transfer between the projectile and the lattice, resulting from interaction times on the femtosecond scale.

quant-ph↗

Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method

Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented the Ehrenfest molecular dynamics (ED) method with the approximate approach of Tomfohr and Sankey within the projector augmented-wave code GPAW. We apply this method to small molecules as well as larger periodic systems, and elucidate its limits, advantages, and disadvantages in comparison to the existing implementation of Ehrenfest dynamics with a real-space grid representation. For modest atomic velocities, LCAO-ED shows satisfactory accuracy at a much reduced computational cost. This method will be particularly useful for modeling ion irradiation processes that require large amounts of vacuum in the simulation cell.

cond-mat.mtrl-sci↗

Supramolecular Chemistry Based on 4-Acetylbiphenyl on Au(111)

On a gold surface, supramolecules composed of 4-acetylbiphenyl molecules show structural directionality, reproducibility and robustness to external perturbations. We investigate the assembly of those molecules on the Au(111) surface and analyze how the observed supramolecular structures are the result of weak long-range dispersive forces stabilizing the 4-acetylbiphenyl molecules together. Metallic adatoms serve as stabilizing agents. Our analysis suggests new ways of creating complex molecular nano-objects that can eventually be used as devices or as seeds for extended hierarchical structures.

cond-mat.mtrl-sci↗