Stability of AumAgn (m + n = 1–6) clusters supported on a F-center MgO(100) surface
文献信息
Fernando Buendía, Jorge A. Vargas, Marcela R. Beltrán
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














