Molecular dynamics simulations of the atom packing characteristics of three deformed silver nanoparticles at room temperature
文献情報
Deformation is of significance in controlling the shape of materials, but the key structural information of metal nanoparticles is still limited. Molecular dynamics simulations are performed to explore the microscopic details of atom packing differences in three deformed silver nanoparticles with one atom difference. Analytical tools are used to demonstrate the effects of external load and surface atoms of particles on the packing patterns in these deformed nanoparticles including internal energy per atom, pair numbers, and pair distribution functions as well as cross-sectional images. The simulation results show that under small compression, the particles present elastic behaviors. The increasing compression results in the sliding of the atoms in different parts of these particles, and some interfaces are formed between these parts. As the external load becomes large, these deformed particles are compressed into the thickness of several atomic layers. The unloaded particles present different behaviors.
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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.














