Issue 48, 2019

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

Abstract

The combination of quantum-mechanical simulations and infrared absorption spectroscopy measurements provides a clear picture for a long standing puzzle in surface science: the actual structure and vibrational dynamics of the low-temperature ordered CO monolayer adsorbed on (001) MgO surfaces. The equilibrium structure of the commensurate (4 × 2) adsorbed phase consists of three CO molecules per primitive cell (surface coverage of 75%) located at two inequivalent sites: one molecule seats upright on top of a Mg site while two molecules, tilted off the normal to the surface, are symmetrically positioned relative to the upright one with anti-parallel projections on the surface. This configuration, long believed to be incompatible with measured polarization infrared spectra, is shown to reproduce all observed spectral features, including a new, unexpected one: the vanishing anharmonicity of CO stretching modes in the monolayer.

Graphical abstract: Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

Supplementary files

Article information

Article type
Communication
Submitted
04 صفر 1441
Accepted
29 صفر 1441
First published
01 ربيع الأول 1441

Phys. Chem. Chem. Phys., 2019,21, 26279-26283

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

J. Maul, G. Spoto, L. Mino and A. Erba, Phys. Chem. Chem. Phys., 2019, 21, 26279 DOI: 10.1039/C9CP05418A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements