TY  - JOUR
AU  - Mitić, Marko
AU  - Milovanović, Milan
AU  - Veljković, Filip M.
AU  - Perić-Grujić, Aleksandra A.
AU  - Veličković, Suzana
AU  - Jerosimić, Stanka
PY  - 2020
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8973
AB  - In the present paper, the results of combined theoretical and experimental investigation of small non-stoichiometric bromine-doped potassium clusters are reported. Potassium-bromide clusters were obtained by the Knudsen cell combined with surface ionization in the temperature range of 1000–1600 K, and selected by a magnetic sector mass spectrometer. Positive ions of KnBr (n = 3–6) and KnBrn-1 (n = 3–5) clusters were detected for the first time in one set measurement. In order to reveal the geometrical structure of each type of detected cluster, the randomized search algorithm was employed to survey the (Born-Oppenheimer) potential energy surface of both the neutral and cationic KnBr(0,1+) (n = 1–6) and KnBrn-1(0,1+) (n=3–5) clusters, followed by Density functional theory geometry optimizations, and many lowest-energy conformational isomers are presented. From the total electronic energies of clusters computed by the ab initio RCCSD(T)/ECP10MDF(K),cc-pVTZ-PP(Br) method at obtained equilibrium nuclear geometries, the following stability parameters of clusters were computed: their relative energies, the adiabatic and vertical ionization energies, binding energies per atom, and dissociation energies. Both experimental and theoretical results have shown that the title clusters belong to the group of “superalkali” clusters.
T2  - Journal of Alloys and Compounds
T1  - Theoretical and experimental study of small potassium-bromide KnBr(0,1+) (n = 2–6) and KnBrn-1(0,1+) (n = 3–5) clusters
VL  - 835
SP  - 155301
DO  - 10.1016/j.jallcom.2020.155301
ER  - 

@article{
author = "Mitić, Marko and Milovanović, Milan and Veljković, Filip M. and Perić-Grujić, Aleksandra A. and Veličković, Suzana and Jerosimić, Stanka",
year = "2020",
abstract = "In the present paper, the results of combined theoretical and experimental investigation of small non-stoichiometric bromine-doped potassium clusters are reported. Potassium-bromide clusters were obtained by the Knudsen cell combined with surface ionization in the temperature range of 1000–1600 K, and selected by a magnetic sector mass spectrometer. Positive ions of KnBr (n = 3–6) and KnBrn-1 (n = 3–5) clusters were detected for the first time in one set measurement. In order to reveal the geometrical structure of each type of detected cluster, the randomized search algorithm was employed to survey the (Born-Oppenheimer) potential energy surface of both the neutral and cationic KnBr(0,1+) (n = 1–6) and KnBrn-1(0,1+) (n=3–5) clusters, followed by Density functional theory geometry optimizations, and many lowest-energy conformational isomers are presented. From the total electronic energies of clusters computed by the ab initio RCCSD(T)/ECP10MDF(K),cc-pVTZ-PP(Br) method at obtained equilibrium nuclear geometries, the following stability parameters of clusters were computed: their relative energies, the adiabatic and vertical ionization energies, binding energies per atom, and dissociation energies. Both experimental and theoretical results have shown that the title clusters belong to the group of “superalkali” clusters.",
journal = "Journal of Alloys and Compounds",
title = "Theoretical and experimental study of small potassium-bromide KnBr(0,1+) (n = 2–6) and KnBrn-1(0,1+) (n = 3–5) clusters",
volume = "835",
pages = "155301",
doi = "10.1016/j.jallcom.2020.155301"
}

Mitić, M., Milovanović, M., Veljković, F. M., Perić-Grujić, A. A., Veličković, S.,& Jerosimić, S.. (2020). Theoretical and experimental study of small potassium-bromide KnBr(0,1+) (n = 2–6) and KnBrn-1(0,1+) (n = 3–5) clusters. in Journal of Alloys and Compounds, 835, 155301.
https://doi.org/10.1016/j.jallcom.2020.155301

Mitić M, Milovanović M, Veljković FM, Perić-Grujić AA, Veličković S, Jerosimić S. Theoretical and experimental study of small potassium-bromide KnBr(0,1+) (n = 2–6) and KnBrn-1(0,1+) (n = 3–5) clusters. in Journal of Alloys and Compounds. 2020;835:155301.
doi:10.1016/j.jallcom.2020.155301 .

Mitić, Marko, Milovanović, Milan, Veljković, Filip M., Perić-Grujić, Aleksandra A., Veličković, Suzana, Jerosimić, Stanka, "Theoretical and experimental study of small potassium-bromide KnBr(0,1+) (n = 2–6) and KnBrn-1(0,1+) (n = 3–5) clusters" in Journal of Alloys and Compounds, 835 (2020):155301,
https://doi.org/10.1016/j.jallcom.2020.155301 . .

TY  - CONF
AU  - Veljković, Filip M.
AU  - Mitić, Marko
AU  - Milovanović, Milan
AU  - Jerosimić, Stanka
AU  - Drakulić, Dunja R.
AU  - Veličković, Suzana
PY  - 2016
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/9169
AB  - In current study,  a non-stoichiometric bromine-doped potassium K2Br+and K3Br+clusters  are  generated  by  combining  a  Knudsen  effusion  cell  as  a chemical  reactor  with  thermal  or  surface  ionization,and  selected  by  a magnetic  sector  mass  spectrometer.  Furthermore,  their  ionization  energies (IEs)  are  calculated  for  the  first  time  using  B3LYP/9-ve  PP(K),cc-pVTZ-PP(Br) level of theory. Herein, presented results indicate that experimentally obtained IEs by Ionov equation, 4.10 ± 0.20 eV for K2Br+, and 4.03 ± 0.20 eV for K3Br+, are in consistence with their theoretically determined IEs.
PB  - Society of Physical Chemists of Serbia
C3  - Physical chemistry 2016 : 13th international conference on fundamental and applied aspects of physical chemistry
T1  - Theoretical and experimental evaluation of K2Br+ and K3Br+ clusters' ionization energies
SP  - B-14-P
UR  - https://hdl.handle.net/21.15107/rcub_vinar_9169
ER  - 

@conference{
author = "Veljković, Filip M. and Mitić, Marko and Milovanović, Milan and Jerosimić, Stanka and Drakulić, Dunja R. and Veličković, Suzana",
year = "2016",
abstract = "In current study,  a non-stoichiometric bromine-doped potassium K2Br+and K3Br+clusters  are  generated  by  combining  a  Knudsen  effusion  cell  as  a chemical  reactor  with  thermal  or  surface  ionization,and  selected  by  a magnetic  sector  mass  spectrometer.  Furthermore,  their  ionization  energies (IEs)  are  calculated  for  the  first  time  using  B3LYP/9-ve  PP(K),cc-pVTZ-PP(Br) level of theory. Herein, presented results indicate that experimentally obtained IEs by Ionov equation, 4.10 ± 0.20 eV for K2Br+, and 4.03 ± 0.20 eV for K3Br+, are in consistence with their theoretically determined IEs.",
publisher = "Society of Physical Chemists of Serbia",
journal = "Physical chemistry 2016 : 13th international conference on fundamental and applied aspects of physical chemistry",
title = "Theoretical and experimental evaluation of K2Br+ and K3Br+ clusters' ionization energies",
pages = "B-14-P",
url = "https://hdl.handle.net/21.15107/rcub_vinar_9169"
}

Veljković, F. M., Mitić, M., Milovanović, M., Jerosimić, S., Drakulić, D. R.,& Veličković, S.. (2016). Theoretical and experimental evaluation of K2Br+ and K3Br+ clusters' ionization energies. in Physical chemistry 2016 : 13th international conference on fundamental and applied aspects of physical chemistry
Society of Physical Chemists of Serbia., B-14-P.
https://hdl.handle.net/21.15107/rcub_vinar_9169

Veljković FM, Mitić M, Milovanović M, Jerosimić S, Drakulić DR, Veličković S. Theoretical and experimental evaluation of K2Br+ and K3Br+ clusters' ionization energies. in Physical chemistry 2016 : 13th international conference on fundamental and applied aspects of physical chemistry. 2016;:B-14-P.
https://hdl.handle.net/21.15107/rcub_vinar_9169 .

Veljković, Filip M., Mitić, Marko, Milovanović, Milan, Jerosimić, Stanka, Drakulić, Dunja R., Veličković, Suzana, "Theoretical and experimental evaluation of K2Br+ and K3Br+ clusters' ionization energies" in Physical chemistry 2016 : 13th international conference on fundamental and applied aspects of physical chemistry (2016):B-14-P,
https://hdl.handle.net/21.15107/rcub_vinar_9169 .