Beugung von Molekularstrahlen

Estermann, I.; Stern, O.

doi:10.1007/bf01340293

Cited by 474 publications

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“…Diffraction of massive particles scattered at surfaces was one of the key experiments establishing the quantum wave nature. Coherent atom and molecule optics was initiated when Estermann and Stern [1] observed interference patterns of slow (''thermal'') helium atoms and H 2 molecules scattered off alkali-halide surfaces. Thermal atom scattering (TAS) [2,3] as well as low-energy electron diffraction (LEED) [4] are nowadays routinely employed to accurately probe properties of surfaces.…”

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confidence: 99%

“…One ingredient of the quantumto-classical transition is the limit of small de Broglie wave length dB ! 0, the other the ubiquitous presence of unobserved environmental degrees of freedom within the framework of decoherence theory [1], or alternatively, elements beyond standard unitary quantum dynamics, including the frequently involved ''collapse'' of the wave functions [7,8]. In matter-wave interferometry of large and complex biomolecules, de Broglie wavelengths as small as few picometer (10 À12 m) have been reached [6].…”

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Suppression of Decoherence in Fast-Atom Diffraction at Surfaces

et al. 2008

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Scattering of fast neutral atoms with keV kinetic energies at alkali-halide surfaces under grazing angles displays intriguing diffraction patterns. The surprisingly strong persistence of quantum coherence despite the impulsive interaction with an environment at solid state density and elevated temperatures raises fundamental questions such as to the suppression of decoherence and of the quantum-to-classical crossover. We present an ab initio simulation of the quantum diffraction of fast helium beams at a LiF (100) surface in the h110i direction and compare with recent experimental diffraction data. From the quantitative reconstruction of diffraction images the vertical LiF-surface reconstruction, or buckling, can be determined. DOI: 10.1103/PhysRevLett.101.253201 PACS numbers: 34.35.+a, 61.85.+p, 68.49.Bc, 79.20.Rf Diffraction of massive particles scattered at surfaces was one of the key experiments establishing the quantum wave nature. Coherent atom and molecule optics was initiated when Estermann and Stern [1] observed interference patterns of slow (''thermal'') helium atoms and H 2 molecules scattered off alkali-halide surfaces. Thermal atom scattering (TAS) [2,3] as well as low-energy electron diffraction (LEED) [4] are nowadays routinely employed to accurately probe properties of surfaces. These techniques exploit the fact that the de Broglie wavelength dB of the beam particles is comparable to the lattice constant a. More recently, probing the wave nature of massive objects has taken center stage in exploring the quantum-toclassical crossover [5,6]. One ingredient of the quantumto-classical transition is the limit of small de Broglie wave length dB ! 0, the other the ubiquitous presence of unobserved environmental degrees of freedom within the framework of decoherence theory [1], or alternatively, elements beyond standard unitary quantum dynamics, including the frequently involved ''collapse'' of the wave functions [7,8]. In matter-wave interferometry of large and complex biomolecules, de Broglie wavelengths as small as few picometer (10 À12 m) have been reached [6].Even shorter wavelengths have been accessed by recent fast-atom scattering studies at surfaces [9-11] with dB as small as % 200 femtometers. Persistence of quantum diffraction and the apparent suppression of decoherence is all the more remarkable, as thermal fluctuation amplitudes of the surface atoms are much larger than dB and, moreover, collisions with keV projectile energies would strongly suggest the dominance of dissipative and decohering processes. In this Letter we present an ab initio simulation of fast helium atom diffraction ( 4 He) at a LiF (100) surface. We analyze the suppression of decoherence in grazingincidence scattering within an open quantum system (OQS) approach and quantitatively reconstruct experimental diffraction images [9,10] in considerable detail. Fastatom diffraction has the potential to become a powerful tool to interrogate structural and dynamical properties of surfaces.Fast-atom scattering at surfaces under s...

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Suppression of Decoherence in Fast-Atom Diffraction at Surfaces

et al. 2008

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“…In 1929 Estermann and Stern observed the diffraction of a beam of He atoms by a LiF crystal (Estermann and Stern, 1930). This was an important fundamental experiment,' since it verified the idea, advanced only four years earlier by de Broglie, that beams of heavy particles possess wave properties, Current interest in atom diffraction stems from its capability as a surface probe for structural information on the atomic scale.…”

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confidence: 98%

Probing the helium-graphite interaction

1981

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Two separate lines of investigation have recently converged to produce a highly detailed picture of the behavior of helium atoms physisorbed on graphite basal plane surfaces. Atomic beam scattering experiments on single crystals have yielded accurate values for the binding energies of several· states for both 4 He and 'He, as well as matrix elements of the largest Fourier component of the periodic part of the interaction potential. From these data, a complete three-dimensional description of the potential has been constructed, and the energy band structure of a helium atom moving in this potential calculated. At the same time, accurate thermodynamic measurements were made on submonolayer helium films adsorbed on Grafoil .. The binding energy and low-coverage specific heat deduced from these measurements are in excellent agreement with those calculated from the band structures.

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“…We have chosen H 2 /LiF(001) as the benchmark system because, on the one hand, there are GIFMD experimental measurements available in the literature [3,35], and, on the other hand, there is an extensive literature devoted to this system in the low incidence energy regime, which will allow us to further test our simulation tools. In fact, diffraction of H 2 from LiF(001) has been popularly used as a benchmark system to test theoretical models and experimental setups, since the 1930s when Stern et al used it to prove the wave nature of atomic and molecular particles [36,37]. These experimental results were also used to describe for the first time selective adsorption [38].…”

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confidence: 99%

H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

et al. 2017

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Grazing incidence fast molecule diffraction (GIFMD) has been recently used to study a number of surfaces, but this experimental effort has not been followed, to present, by a subsequent theoretical endeavor. Aiming at filling this gap, in this work, we have carried out GIFMD simulations for the benchmark system H 2 /LiF(001). To perform our study, we have built a six-dimensional potential energy surface (6D-PES) by applying a modified version of the corrugation reducing procedure (CRP) to a set of density functional theory (DFT) energies. Based on this CRP interpolated PES, we have conducted quantum dynamics calculations using both the multiconfiguration time-dependent Hartree and the time-dependent wave packet propagation methods. We have compared the results of our GIFMD simulations with available experimental spectra. From this comparison, we have uncovered a prominent role of the interaction between the quadrupole moment of H 2 and the electric field associated with LiF(001) for specific incidence crystallographic directions. We show that, on the one hand, the molecule's initial rotation strongly affects its diffractive scattering and, on the other hand, the scattering is predominantly rotationally elastic over a wide range of incidence conditions typical for GIFMD experiments.

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Beugung von Molekularstrahlen

Cited by 474 publications

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Suppression of Decoherence in Fast-Atom Diffraction at Surfaces

Suppression of Decoherence in Fast-Atom Diffraction at Surfaces

Probing the helium-graphite interaction

H2/LiF(001) diffractive scattering under fast grazing incidence using a DFT-based potential energy surface

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