The scattering of Ar from Ag(111): a molecular dynamics study

Lahaye, R.J.W.E.; Kleyn, Aart W.; Stolte, S.; Holloway, S.

doi:10.1016/0039-6028(95)00698-2

Cited by 57 publications

(47 citation statements)

References 27 publications

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“…56,57 An analysis of the number of rebounds confirms these results (a rebound is defined as a sign change from negative to positive in the perpendicular component of the atomic velocity). Indeed, the average number of rebounds N r at Θ i = 60 • and T S = 500 K for all the detected atoms, independently of outgoing angles, is only 1.4.…”

Section: Energy Dissipationmentioning

confidence: 61%

“…The broadness of the angular distribution is due to the fact that atoms reflected at the downhill potential are scattered at large Θ f ( 65 • ) whereas the atoms reflected at the uphill potential are scattered at small Θ f ( 65 • ), as already shown before in the scattering of noble gas atoms. 55,56 (ii) Group 2: reflection at intermediates distances (0.85 < Z re f ≤ 1.45 Å), characterized by a broad distribution. Reflection happens on a large region of the unit cell basically located on channels along the 1 , 0, 1 direction (see Figure 1).…”

Section: Angular Distributionmentioning

confidence: 99%

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Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study

et al. 2013

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The study of the reflection of N atoms on a Ag(111) surface is performed by means of classical molecular dynamics and using an accurate three-dimensional potential energy surface, built from density functional theory calculations. The influence of energy loss channels is analyzed by including phonon and electron-hole pair excitations in the simulations. Our calculations show good agreement with recent experimental results. The broadness of the experimental angular distributions is due to the corrugation of the potential energy surface and is well reproduced by our model. Regarding the energy loss distributions, we show that the simulation of an effusive beam coupled to phonon excitations is required to obtain satisfactory results. This is due to dynamic effects that make the reflection process very dependent on the initial energy of N atoms.

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Section: Energy Dissipationmentioning

confidence: 61%

Section: Angular Distributionmentioning

confidence: 99%

Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study

et al. 2013

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“…This corrugation is manifested in figure 4, where potential energy contours are shown for a cross-section running parallel to the close-packed atomic rows and crossing over the hcp three-fold hollow site [60] . On the scale of this figure, the contours of the potential energy surface for the interaction between Ar and Ag(111) at energies around 1-5 eV are almost flat as shown in [63,64]. This difference between N and Ar is well reflected in the angular distributions.…”

Section: Methodsmentioning

confidence: 66%

“…The reason for this might be that the strong Ag-N attraction is replaced by a similarly strong N-N attraction. We note that the onset of repulsive forces between Ar and Ag(111) at the threefold hollow site occurs at about 0.2 nm [63]. For N-atoms interacting with this hollow site the value is more like 0.1 nm.…”

Section: N-atom Scattering At N-covered Ag(111)mentioning

confidence: 94%

Scattering of Hyperthermal Effusive N and N2 Beams at Metal Surfaces

Gleeson

Ueta

Kleyn

2013

Dynamics of Gas-Surface Interactions

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General rightsIt is not permitted to download or to forward/distribute the text or part of it without the consent of the author(s) and/or copyright holder(s), other than for strictly personal, individual use, unless the work is under an open content license (like Creative Commons). Disclaimer/Complaints regulationsIf you believe that digital publication of certain material infringes any of your rights or (privacy) interests, please let the Library know, stating your reasons. In case of a legitimate complaint, the Library will make the material inaccessible and/or remove it from the website. Please Ask the Library: http://uba.uva.nl/en/contact, or a letter to: Library of the University of Amsterdam, Secretariat, Singel 425, 1012 WP Amsterdam, The Netherlands. You will be contacted as soon as possible. AbstractMolecular beam experiments with specially prepared beams allow the study of the interaction of very reactive species at surfaces. In the present case the focus is primarily on the interaction of N-atoms with surfaces. In this chapter questions that will be addressed include: -What is the scattering pattern and energy transfer of N-atoms at surfaces? -Can adsorption of N-atoms lead to a passive layer that is not reactive to incident N-atoms? -Conversely, can N-atoms remove N-atoms in an Eley-Rideal or hot atom reaction?-Does the electronic state of the atoms matter? -Can the interaction already be described by state-of-time art theory? The methods used will be introduced with examples of fast Ar scattering from Ag(111). Subsequently, the interaction of N-atoms with Ag(111) and Ru(0001) will be discussed in order to address the questions listed above. Some work with N 2 will also be shown. Keywords IntroductionThe fate of a chemical reaction is often determined by the availability of energy and the reactivity of the species involved. Energy, both translational and internal, can allow the reactants to overcome activation barriers and possible endoergicity of the reaction. The most probable path on the potential energy surface describing the reaction is thus governed by availability of energy. Working with excess translational energy limits reaction yields but allows exploration of the nature of the potential energy surfaces involved. Scattering experiments were built to carry out such studies both in gas-phase collisions and in atom/molecule surface collisions. In this chapter we focus on the latter case for experimental studies involving reactive atoms and molecules and we compare these results to similar studies with inert noble gas atoms for calibration.The importance of surface scattering experiments was already realized in the 1970's [1][2][3][4]. From the early work two regimes are identified and the corresponding terms thermal scattering and structure scattering were coined. In the first case the processes are dominated by an energy constraint and the thermal energy of the surface is an important parameter. In addition, parallel momentum conservation applies. In the second case the dynamics at the surf...

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“…The relaxation of the perpendicular component of the momentum is very fast ͑within 2 or 3 collisions͒, which has also been seen previously for simulations of rare gas scattering. 49,51,52 The relative contribution of multiple collisions to the total scattering distributions decreases with increasing energy. Comparing final energies as a function of the outgoing angles for the single and multiple collisions in Fig.…”

Section: Angular and Kinetic Energy Distributionsmentioning

confidence: 99%

Orientation and energy dependence of NO scattering from Pt(111)

Lahaye

Stolte

Holloway

et al. 1996

The Journal of Chemical Physics

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A classical molecular dynamics study is applied to simulate the scattering of NO from Pt͑111͒ in the energy range of 0.3-1 eV. The solid consists of a large number of crystal atoms that interact via an anharmonic nearest-neighbor potential. The NO-Pt͑111͒ interaction potential is constructed as a pairwise additive potential with a well depth of 1 eV for the N end of the molecule towards the surface and purely repulsive for the O end. The in-plane scattering results obtained with this model potential are compared with recent experiments for NO-Pt͑111͒. The angular intensity distributions, the final translational energy, as well as the rotational energy distributions with the corresponding alignment are in qualitative agreement with those experimental results. A detailed examination of the collision dynamics shows that multiple collisions with the surface results predominantly in superspecular scattering. The rotational angular momentum of the scattered molecules exhibits a preference for cartwheeling alignment and the rotational energy distributions for specular and normal exit angles can be described with a Boltzmann distribution, whereas for grazing exit angles they are distinctly non-Boltzmann. The latter structure results from a cutoff in the rotational excitation by the attraction of the well. The high rotational excitation clearly originates from molecules that initially are oriented with the O end towards the surface, whereas for the low rotational excitation this orientation preference disappears.

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The scattering of Ar from Ag(111): a molecular dynamics study

Cited by 57 publications

References 27 publications

Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study

Scattering of Nitrogen Atoms off Ag(111) Surfaces: A Theoretical Study

Scattering of Hyperthermal Effusive N and N2 Beams at Metal Surfaces

Orientation and energy dependence of NO scattering from Pt(111)

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