TY  - JOUR
AU  - Antusek, Andrej
AU  - Blasko, Martin
AU  - Urban, Miroslav
AU  - Noga, Pavol
AU  - Kisic, Danilo
AU  - Nenadović, Miloš
AU  - Lončarević, Davor
AU  - Rakočević, Zlatko Lj.
PY  - 2017
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/2164
AB  - 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 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).
PB  - Royal Soc Chemistry, Cambridge
T2  - Physical Chemistry Chemical Physics
T1  - Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene
VL  - 19
IS  - 42
SP  - 28897
EP  - 28906
DO  - 10.1039/c7cp05637k
ER  - 

@article{
author = "Antusek, Andrej and Blasko, Martin and Urban, Miroslav and Noga, Pavol and Kisic, Danilo and Nenadović, Miloš and Lončarević, Davor and Rakočević, Zlatko Lj.",
year = "2017",
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-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).",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Physical Chemistry Chemical Physics",
title = "Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene",
volume = "19",
number = "42",
pages = "28897-28906",
doi = "10.1039/c7cp05637k"
}

Antusek, A., Blasko, M., Urban, M., Noga, P., Kisic, D., Nenadović, M., Lončarević, D.,& Rakočević, Z. Lj.. (2017). Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene. in Physical Chemistry Chemical Physics
Royal Soc Chemistry, Cambridge., 19(42), 28897-28906.
https://doi.org/10.1039/c7cp05637k

Antusek A, Blasko M, Urban M, Noga P, Kisic D, Nenadović M, Lončarević D, Rakočević ZL. Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene. in Physical Chemistry Chemical Physics. 2017;19(42):28897-28906.
doi:10.1039/c7cp05637k .

Antusek, Andrej, Blasko, Martin, Urban, Miroslav, Noga, Pavol, Kisic, Danilo, Nenadović, Miloš, Lončarević, Davor, Rakočević, Zlatko Lj., "Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene" in Physical Chemistry Chemical Physics, 19, no. 42 (2017):28897-28906,
https://doi.org/10.1039/c7cp05637k . .

TY  - JOUR
AU  - Kisic, Danilo
AU  - Nenadović, Miloš
AU  - Štrbac, Svetlana
AU  - Adnađević, Borivoj K.
AU  - Rakočević, Zlatko Lj.
PY  - 2014
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/1582
AB  - The effect of ultraviolet (UV) ozone treatment on the surface properties of gold implanted high density polyethylene (HDPE) was investigated at a nanoscale using Atomic Force Microscopy (AFM). HDPE samples were modified by the implantation of gold ions at a dose of 5 x 10(15) ions/cm(2), using energies of 50, 100, 150, and 200 keV, and subsequently treated with UV/ozone. AFM surface topography images revealed that after UV/ozone treatment, the surface roughness of all Au/HDPE samples increased, while Power Spectral Density function increased only for samples implanted using higher energies, with a maximum for 150 keV. The chemical surface composition was homogenous in all cases, which was evidenced by appearance of single peaks in the histograms obtained from the phase AFM images. For UV/ozone treated samples, the shift of the peaks positions in the histograms to the higher values of the phase lag with respect to untreated ones indicated the decrease of surface hardness. Besides, a significant change of fractal dimension of surface grains is observed after UV/ozone treatment.
PB  - Elsevier
T2  - Applied Surface Science
T1  - Effect of UV/ozone treatment on the nanoscale surface properties of gold implanted polyethylene
VL  - 307
SP  - 311
EP  - 318
DO  - 10.1016/j.apsusc.2014.04.032
ER  - 

@article{
author = "Kisic, Danilo and Nenadović, Miloš and Štrbac, Svetlana and Adnađević, Borivoj K. and Rakočević, Zlatko Lj.",
year = "2014",
abstract = "The effect of ultraviolet (UV) ozone treatment on the surface properties of gold implanted high density polyethylene (HDPE) was investigated at a nanoscale using Atomic Force Microscopy (AFM). HDPE samples were modified by the implantation of gold ions at a dose of 5 x 10(15) ions/cm(2), using energies of 50, 100, 150, and 200 keV, and subsequently treated with UV/ozone. AFM surface topography images revealed that after UV/ozone treatment, the surface roughness of all Au/HDPE samples increased, while Power Spectral Density function increased only for samples implanted using higher energies, with a maximum for 150 keV. The chemical surface composition was homogenous in all cases, which was evidenced by appearance of single peaks in the histograms obtained from the phase AFM images. For UV/ozone treated samples, the shift of the peaks positions in the histograms to the higher values of the phase lag with respect to untreated ones indicated the decrease of surface hardness. Besides, a significant change of fractal dimension of surface grains is observed after UV/ozone treatment.",
publisher = "Elsevier",
journal = "Applied Surface Science",
title = "Effect of UV/ozone treatment on the nanoscale surface properties of gold implanted polyethylene",
volume = "307",
pages = "311-318",
doi = "10.1016/j.apsusc.2014.04.032"
}

Kisic, D., Nenadović, M., Štrbac, S., Adnađević, B. K.,& Rakočević, Z. Lj.. (2014). Effect of UV/ozone treatment on the nanoscale surface properties of gold implanted polyethylene. in Applied Surface Science
Elsevier., 307, 311-318.
https://doi.org/10.1016/j.apsusc.2014.04.032

Kisic D, Nenadović M, Štrbac S, Adnađević BK, Rakočević ZL. Effect of UV/ozone treatment on the nanoscale surface properties of gold implanted polyethylene. in Applied Surface Science. 2014;307:311-318.
doi:10.1016/j.apsusc.2014.04.032 .

Kisic, Danilo, Nenadović, Miloš, Štrbac, Svetlana, Adnađević, Borivoj K., Rakočević, Zlatko Lj., "Effect of UV/ozone treatment on the nanoscale surface properties of gold implanted polyethylene" in Applied Surface Science, 307 (2014):311-318,
https://doi.org/10.1016/j.apsusc.2014.04.032 . .