Density functional theory modeling of C-Au chemical bond formation in gold implanted polyethylene
Само за регистроване кориснике
2017
Аутори
Antusek, AndrejBlasko, Martin
Urban, Miroslav
Noga, Pavol
Kisić, Danilo
Nenadović, Miloš
Lončarević, Davor
Rakočević, Zlatko Lj.
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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).
Извор:
Physical Chemistry Chemical Physics, 2017, 19, 42, 28897-28906Финансирање / пројекти:
- Функционални, функционализовани и усавршени нано материјали (RS-45005)
- Slovak 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]
DOI: 10.1039/c7cp05637k
ISSN: 1463-9076; 1463-9084
PubMed: 29057419
WoS: 000414243300041
Scopus: 2-s2.0-85032816209
Колекције
Институција/група
VinčaTY - JOUR AU - Antusek, Andrej AU - Blasko, Martin AU - Urban, Miroslav AU - Noga, Pavol AU - Kisić, Danilo AU - Nenadović, Miloš AU - Lončarević, Davor AU - Rakočević, Zlatko Lj. PY - 2017 UR - https://vinar.vin.bg.ac.rs/handle/123456789/1809 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). 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 Kisić, 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).", 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., Kisić, 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, 19(42), 28897-28906. https://doi.org/10.1039/c7cp05637k
Antusek A, Blasko M, Urban M, Noga P, Kisić 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, Kisić, 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 . .