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Issue 48, 2018
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Stability of AumAgn (m + n = 1–6) clusters supported on a F-center MgO(100) surface

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Abstract

A theoretical study has been performed for deposited AumAgn (m + n = 1–6) clusters. The combined use of the Mexican Enhanced Genetic Algorithm (MEGA) and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface and therefore, find the global minimum configuration for each composition. We have performed calculations of clusters deposited on defects (oxygen vacancies) known as F centers on MgO (100) surfaces. Our results show interesting differences in the geometries of the clusters upon deposition and as a consequence in their electronic properties. The combination of two metals with different electronegativities creates an inhomogeneous charge distribution on their exposed surface producing good conditions for a catalytic process to take place.

Graphical abstract: Stability of AumAgn (m + n = 1–6) clusters supported on a F-center MgO(100) surface

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Publication details

The article was received on 31 Aug 2018, accepted on 12 Nov 2018 and first published on 21 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP05187A
Citation: Phys. Chem. Chem. Phys., 2018,20, 30466-30474
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    Stability of AumAgn (m + n = 1–6) clusters supported on a F-center MgO(100) surface

    F. Buendía, J. A. Vargas and M. R. Beltrán, Phys. Chem. Chem. Phys., 2018, 20, 30466
    DOI: 10.1039/C8CP05187A

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