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Density functional theory modeling of C–Au chemical bond formation in gold implanted polyethylene

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. W

Authors:   Andrej Antušek; Martin Blaško; Miroslav Urban; Pavol Noga; Danilo Kisić; Miloš Nenadović; Davor Lončarević; Zlatko Rakočević
Journal:   Physical Chemistry Chemical Physics
Volume:   19
edition:   42
Pages:   28897
DOI:   10.1039/C7CP05637K
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  • density functional theory
  • chemical bond
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