Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene
Literature Information
Andrej Antušek, Martin Blaško, Miroslav Urban, Pavol Noga, Danilo Kisić, Miloš Nenadović, Davor Lončarević, Zlatko Rakočević
We have studied processes of gold ion implantation in polyethylene (PE) by theoretical chemistry methods. Car–Parrinello molecular dynamics (CPMD) simulations of collisions and following chemical kinetics considerations lead to the conclusion that chemical bonds between gold atoms and PE chains are formed. We have identified and characterized by a DFT method various stable structures with C–Au, C–Au–C, C–Au–H and C–Au⋯H2 types of chemical bonds. The binding energies (BE) of C–Au bonds are as high as 227 kJ mol−1 and the bond analysis reveals a covalent bonding character. For the experimental detection of these structures in gold implanted PE, we predicted characteristic infra-red (IR) frequencies. The C–Au stretching vibrational modes lie around 500 cm−1. Other characteristic frequencies lie in a band between 730 cm−1 and 1500 cm−1.
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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.










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