Surface-scattering study of the interaction potential of He atoms with the step edges of the Cu(211) and Cu(511) vicinal surfaces

Miret‐Artés, Salvador; Toennies, J. P.; Witte, Gregor

doi:10.1103/physrevb.54.5881

Cited by 29 publications

(42 citation statements)

References 48 publications

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“…All close-coupling calculations were carried out by using the program CPXCC. 2,3,46 In order to compare the calculated intensities to experimental reference data finite temperature effects have to be taken into account. The thermal correction at a certain surface temperature due to classical vibrations of the surface atoms in the direction perpendicular to the surface is given by the corresponding Debye-Waller factor.…”

Section: B Diffraction Intensitiesmentioning

confidence: 99%

“…Eqn (2) was solved by means of the close-coupling method, 2,3,9,10,14,[46][47][48] which implies expansion of the wavefunction C(r) in the plane-wave basis. The surface atoms, on the other hand, are treated classically at zero K surface temperature, i.e., they are motionless.…”

Section: B Diffraction Intensitiesmentioning

confidence: 99%

“…The scattering of He atom beams on crystal surfaces has the potential to be an important technique for determining the atomistic structure and dynamics of surfaces. [1][2][3][4][5][6] The He beam scatters from only the outermost surface layers unlike X-ray diffraction and it neither damages or charges the surface unlike electron diffraction and microscopy. During the last two decades its usefulness has been demonstrated in the determination of numerous surface structures.…”

Section: Introductionmentioning

confidence: 99%

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Diffraction of helium on MgO(100) surface calculated from first-principles

Martínez-Casado

Usvyat

Mallia

et al. 2014

Phys. Chem. Chem. Phys.

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Section: B Diffraction Intensitiesmentioning

confidence: 99%

Section: B Diffraction Intensitiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Diffraction of helium on MgO(100) surface calculated from first-principles

Martínez-Casado

Usvyat

Mallia

et al. 2014

Phys. Chem. Chem. Phys.

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“…49 Due to the fixed-angle geometry of the apparatus, measurements at different incident angles i are indispensable. However, for the following determination of the effective corrugation, perpendicular incidence i = 0 • was assumed, which yields…”

Section: Electronic Surface Corrugationmentioning

confidence: 99%

Helium-surface interaction potential of Sb(111) from scattering experiments and close-coupling calculations

Mayrhofer-Reinhartshuber

Kraus

Tamtögl

et al. 2013

Phys. Rev. B

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Helium atom scattering (HAS) was used to study the antimony Sb(111) surface beyond the hard-wall model. HAS angular distributions and drift spectra show a number of selective adsorption resonance features, which correspond to five bound-state energies for He atoms trapped in the surface-averaged He-Sb(111) potential. As their best representation, a 9-3 potential with a depth of 4.4 ± 0.1 meV was determined. Furthermore, the charge density corrugation of the surface was analyzed using close-coupling calculations. By using a hybrid potential, consisting of a corrugated Morse potential (short range) and a 9-3 potential (long range), a peak-to-peak corrugation of 17% was obtained. The kinematic focusing effects that occurred were in good agreement with surface phonon dispersion curves from already published density functional perturbation theory calculations.

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“…The interaction between molecules and crystalline surfaces is of great fundamental and technological interest and is extensively studied both experimentally and theoretically [1][2][3]. One particular example is physisorption and scattering of helium atoms on oxide surfaces.…”

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confidence: 99%

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

et al. 2014

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In this work we employ ab initio electronic structure theory at a very high level to resolve a long standing experimental controversy; the interaction between helium and the MgO (100) surface has been studied extensively by other groups, employing diverse experimental approaches. Nevertheless, the binding energy of the lowest bound state is still unclear: the existence of a state at around −5.5 meV is well established but a state at −10 meV has also been reported. The MgO (100)-He system captures the fundamental physics involved in many adsorption problems; the weak binding is governed by long-range electronic correlation for which a fully predictive theory applicable to the solid state has been elusive. The above-mentioned experimental controversy can now be resolved on the basis of the calculations presented in this work. We performed three-dimensional vibrational dynamics calculations on a highly accurate potential-energy surface. The latter was constructed using a method which systematically approaches the exact limit in its treatment of electronic correlation. The outcome is clear: our calculations do not support the existence of a bound state around −10 meV. The interaction between molecules and crystalline surfaces is of great fundamental and technological interest and is extensively studied both experimentally and theoretically [1][2][3]. One particular example is physisorption and scattering of helium atoms on oxide surfaces. In the last two decades the latter process, employing molecular-beam techniques, has been developed into a powerful tool for the analysis of surface structure and dynamics [4][5][6][7][8]. It is particularly useful for studying insulating surfaces, such as MgO [4,9]. At close proximity the helium-surface interaction potential is dominated by the exponentially growing corrugated repulsive wall, which is a consequence of the mutual exchange repulsion between the helium and surface electron densities. The repulsive potential is two-dimensional (2D) corrugated and leads to a complicated diffraction pattern for helium scattered from the surface. In the range of intermediate He-surface distances, there exists a very shallow attractive potential due to the weak van der Waals interactions, which drops off with distance from the surface as 1/z 3 [10]. Such a potential can support several bound states (in fact several 2D bands of bound states), which correspond to vibrational levels of helium atoms physisorbed on the surface.The delicacy of the balance between different components of the helium-surface interaction makes quantitatively accurate theoretical predictions of the behavior of helium atoms on the surface extremely difficult. Standard density functional theory (DFT), which is the common tool in solid-state simulations (i.e., local-density approximation, generalized gradient approximation, or hybrids), does not capture van der Waals dispersion. In principle it can be used for calculating * r.martinezcasado@imperial.ac.uk † denis.usvyat@chemie.uni-regensburg.de the repulsive wall at th...

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Surface-scattering study of the interaction potential of He atoms with the step edges of the Cu(211) and Cu(511) vicinal surfaces

Cited by 29 publications

References 48 publications

Diffraction of helium on MgO(100) surface calculated from first-principles

Diffraction of helium on MgO(100) surface calculated from first-principles

Helium-surface interaction potential of Sb(111) from scattering experiments and close-coupling calculations

Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

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