Categorization of atomic mixing patterns in bimetallic nanoparticles by the energy competition
Literature Information
Kayoung Yun, Ho-Seok Nam, Seungchul Kim
The superior properties of bimetallic nanoparticles are strongly related to their morphology. A better understanding of the morphological details would be the first step to design bimetallic nanoparticles for target applications. In this study, we discussed three possible categories of the atomic mixing patterns of bimetallic nanoparticles using the concept of competition between bond energy and surface energy. The categorization was confirmed with the thermodynamically stable structures of AgPt, AuPt, CuPt, PdPt, AgPd, AuPd, and CuPd obtained using Monte Carlo simulations. This work also proposed the phase diagrams of AuPt, CuPt, and PdPt nanoparticles, which displayed the details of atomic arrangements depending on the changes in size and atomic composition. The population in low-coordination sites and temperature effects were also intensively studied. The comprehensive understanding of these factors would facilitate the rational design and wide applications of bimetallic nanoparticles.
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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.














