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Issue 28, 2019
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Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface

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Abstract

Due to their electrochemical and oxidative stability, organic-terminated semiconductor surfaces are well suited to applications in, for example, photoelectrodes and electrochemical cells, which explains the lively interest in their detailed characterization. Helium atom scattering (HAS) is a useful tool to carry out such characterization. Here, we have simulated HAS in He/CH3–Si(111) based on density functional theory (DFT) potential energy surfaces (PESs) and multi-configuration time-dependent Hartree (MCTDH) dynamics. Our analysis of HAS shows that most diffraction taking place in this system corresponds to high-order out-of-plane peaks. This is a general trend that does not depend on the specific features of the simulations, such as the inclusion or not of the van der Waals long-range effects. This is the first and only He-surface system for which such huge out-of-plane diffraction has been described. This striking theoretical finding should encourage new experimental developments to confirm this previously unreported effect.

Graphical abstract: Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface

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Article information


Submitted
16 Apr 2019
Accepted
02 Jul 2019
First published
02 Jul 2019

Phys. Chem. Chem. Phys., 2019,21, 15879-15887
Article type
Paper

Prominent out-of-plane diffraction in helium scattering from a methyl-terminated Si(111) surface

M. del Cueto, A. S. Muzas, T. J. Frankcombe, F. Martín and C. Díaz, Phys. Chem. Chem. Phys., 2019, 21, 15879
DOI: 10.1039/C9CP02141H

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