Published May 3, 2017
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Possible Au-C chemical bond in gold ion implanted polyethylene: DFT computational and experimental study
Creators
- 1. Slovak University of Technology in Bratislava, ATRI, Faculty of Materials Science and Technology in Trnava, 91724 Trnava (Slovakia)
- 2. Univerzita Komenskeho v Bratislave, Prirodovedecka fakulta, Katedra fyzikalnej a teoretickej chemie, 84215 Bratislava (Slovakia)
- 3. University of Belgrade, INS Vinca, Laboratory, Laboratory of Atomic Physics, Belgrade (Serbia)
Description
High density polyethylene (HDPE) sample were modified by Au+ ion implantation at a dose of 5 · 1015 ions cm-2, using energy of 50 keV. The neat sample was studied by ATR-FTIR spectroscopy and also by help of theoretical calculation at the level of DFT with PBE0 functional and def2-TZVP basis set in harmonic approximation. We proposed series of theoretical structures to explain experimental IR spectrum HDPE/Au sample. Moreover, we compered experimental and theoretical IR spectrum untreated HDPE sample with doped HDPE/Au sample. As well we calculated biding energies between atom of carbon and atom of gold, alternatively between atom of C and molecule AuH, in theoretical structures. (authors)
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48061012.pdf
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Additional details
Additional titles
- Original title (Slovak)
- Au-C vazba v HDPE po implantacii zlatom, studovane pomocou experimentalnej ATR-FTIR metody a teoretickych DFT vypoctov
Identifiers
Publishing Information
- Publisher
- Vydavatelstvo Univerzity Komenskeho
- Imprint Place
- Bratislava (Slovakia)
- ISBN
- 978-80-223-4310-7
- Imprint Title
- Student Scientific Conference PriF UK 2017. Proceedings of reviewed contributions
- Imprint Pagination
- 1554 p.
- Journal Page Range
- p. 874-879
- Report number
- INIS-SK--2017-035
Conference
- Title
- Student Scientific Conference PriF UK 2017
- Original Conference Title
- Studentska vedecka konferencia PriF UK 2017
- Dates
- 26 Apr 2017
- Place
- Bratislava (Slovakia)
INIS
- Country of Publication
- Slovakia
- Country of Input or Organization
- Slovakia
- INIS RN
- 48061012
- Subject category
- S38: RADIATION CHEMISTRY, RADIOCHEMISTRY AND NUCLEAR CHEMISTRY; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Resource subtype / Literary indicator
- Conference, Numerical Data
- Descriptors DEI
- BINDING ENERGY; CHEMICAL BONDS; COMPUTER CALCULATIONS; ELECTRON DENSITY; EXPERIMENTAL DATA; GOLD IONS; INFRARED SPECTRA; ION IMPLANTATION; POLYETHYLENES; QUANTUM MECHANICS; REINFORCED PLASTICS; SEMICLASSICAL APPROXIMATION; STRUCTURAL CHEMICAL ANALYSIS
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; CHARGED PARTICLES; DATA; ENERGY; INFORMATION; IONS; MATERIALS; MECHANICS; NUMERICAL DATA; ORGANIC COMPOUNDS; ORGANIC POLYMERS; PETROCHEMICALS; PETROLEUM PRODUCTS; PLASTICS; POLYMERS; POLYOLEFINS; REINFORCED MATERIALS; SPECTRA; SYNTHETIC MATERIALS
Optional Information
- Contract/Grant/Project number
- Grant VEGA-1/0092/14
- Notes
- 8 figs., 4 refs. Imprint:Published only on the web 49.5 MBytes in PDF format;Studentska vedecka konferencia Prif UK 2017. Zbornik recenzovanych prispevkov