Abstracts Book - IMRC 2018

• SA2-O022
STUDY OF ADSORPTION OF O2 ON AUMAGN (M+N=4,5,6) CLUSTER
SUPPORTED ON A F-CENTER MGO SURFACE (100)
Fernando Buendia 1 , Marcela Regina Beltran 1 , Jorge Vargas 2
1 Universidad Nacional Autónoma de México, Instituto de Investigaciones en Materiales,
Mexico. 2 Central Michigan University, Department of Physics, United States.
A comparative theoretical study has been performed between gas phase and
deposited AumAgn (m+n=4, 5, 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,
finding efficiently and automatically the global minimum configuration for each
composition. We have performed calculations of clusters in the gas phase as
well as of clus- ters deposited on (100) MgO surfaces with defects on them
(oxygen vacancies). Our results show interesting differences in the geometries
of the clusters upon deposition. Also we found a slight rearrangement of the
surface when the cluster is supported which can be understood as a mismatch
between the two different atoms radii. Finally, we analyze how an oxygen
molecule interacts with the cluster when supported on a MgO deffective surface.
Acknowledgment:
We acknowledge support PAPIIT IN100515, UNAM project, and DGSCA UNAM.
The calculations were performed at the supercomputer Miztli at the
supercomputer center in UNAM. We acknowledge the use of the facilities of the
IIM (Instituto de Investigaciones en Materiales) F.B.Z. acknowledges support
CONACYT (financial support No. 379750).
Keywords: O2 Adsorption, Bimetallic clusters, Genetic Algorithm
Presenting authors email: fernand1987_5@hotmail.com