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dc.creatorAntusek, Andrej
dc.creatorBlasko, Martin
dc.creatorUrban, Miroslav
dc.creatorNoga, Pavol
dc.creatorKisić, Danilo
dc.creatorNenadović, Miloš
dc.creatorLoncarevic, Davor
dc.creatorRakočević, Zlatko Lj.
dc.date.accessioned2018-03-01T17:58:01Z
dc.date.available2018-03-01T17:58:01Z
dc.date.issued2017
dc.identifier.issn1463-9076 (print)
dc.identifier.issn1463-9084 (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/1809
dc.description.abstractWe 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 center dot center dot center dot H-2 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).en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45005/RS//
dc.relationSlovak grants [APVV-15-0105, APVV-15-0049, VEGA 1/0279/16, VEGA 1/0465/15, APVV SK-SRB-2016-0002], HPC Cluster of Slovak University of Technology and Computing Centre of the Slovak Academy of Sciences [ITMS 26230120002, 26210120002], Research and Development Operational Programme under the project University Scientific Park Campus MTF STU - CAMBO [ITMS: 26220220179, 003STU-2-3/2016]
dc.rightsrestrictedAccessen
dc.sourcePhysical Chemistry Chemical Physicsen
dc.titleDensity functional theory modeling of C-Au chemical bond formation in gold implanted polyethyleneen
dc.typearticleen
dcterms.abstractУрбан, Мирослав; Кисић Данило; Бласко, Мартин; Ненадовић Милош; Лонцаревиц, Давор; Ракочевић Златко Љ.; Нога, Павол; Aнтусек, Aндреј;
dc.citation.volume19
dc.citation.issue42
dc.citation.spage28897
dc.citation.epage28906
dc.identifier.wos000414243300041
dc.identifier.doi10.1039/c7cp05637k
dc.identifier.pmid29057419
dc.identifier.scopus2-s2.0-85032816209


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