AI Article Synopsis
- Studied gold ion implantation in polyethylene using theoretical chemistry methods, particularly Car-Parrinello molecular dynamics (CPMD) simulations, which showed that chemical bonds form between gold atoms and PE chains.
- Identified multiple stable structures with different types of chemical bonds (C-Au, C-Au-C, C-Au-H, C-AuH) through density functional theory (DFT), with binding energies of C-Au bonds reaching up to 227 kJ/mol, indicating a covalent nature.
- Predicted characteristic infrared (IR) frequencies for experimental detection of these gold-implanted structures, with C-Au stretching vibrations around 500 cm and additional significant frequencies between 730 cm and 1500 cm.
Article Abstract
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-AuH types of chemical bonds. The binding energies (BE) of C-Au bonds are as high as 227 kJ mol 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. Other characteristic frequencies lie in a band between 730 cm and 1500 cm.
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| http://dx.doi.org/10.1039/c7cp05637k | DOI Listing |
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