Stability of AumAgn (m plus n=1-6) clusters supported on a F-center MgO(100) surface
Por:
Buendia, Fernando, Vargas, Jorge A., Beltran, Marcela R.
Publicada:
28 dic 2018
Resumen:
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.
Filiaciones:
Buendia, Fernando:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Circ Ext S-N Apdo Postal 70-360, Mexico City 04510, DF, Mexico
Vargas, Jorge A.:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Circ Ext S-N Apdo Postal 70-360, Mexico City 04510, DF, Mexico
Beltran, Marcela R.:
Univ Nacl Autonoma Mexico, Inst Invest Mat, Circ Ext S-N Apdo Postal 70-360, Mexico City 04510, DF, Mexico
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