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  - JOUR
AU  - Milovanović, Branislav
AU  - Milovanović, Milan
AU  - Veličković, Suzana
AU  - Veljković, Filip M.
AU  - Perić-Grujić, Aleksandra A.
AU  - Jerosimić, Stanka
PY  - 2019
UR  - https://onlinelibrary.wiley.com/doi/abs/10.1002/qua.26009
UR  - https://vinar.vin.bg.ac.rs/handle/123456789/8352
AB  - Small heterogeneous potassium-iodide clusters are investigated by means of ab initio electronic structural methods together with experimental production and detection in mass spectrometry. Experiments were done by using Knudsen cell mass spectrometry (KCMS) modification method, which provided simultaneous generating of all KnI0,+1 (n = 2–6) clusters at once. Clusters with more than two potassium atoms are produced for the first time. The lowest lying isomers of those KnI0,+1 (n = 2–6) clusters were found by using a random-kick procedure. The best description of growth of these clusters is the addition of one potassium atom to a smaller-neighbor cluster. Subsequently, stability of these species was examined. In spite of general trend of decreasing of binding energies, the closed-shell species have slightly larger stability with respect to the open-shell species. Alternation of dissociation energies between closed-shell and open-shell clusters is presented. Experimental setup also allows determination of ionization energies of clusters: the obtained values are in the range of 3.46–3.98 eV, which classify these clusters as “superalkali.” For closed-shell clusters, the theoretical adiabatic ionization energies are close to experimental values, whereas in the case of open-shell clusters, the vertical ionization energies are those that are close to experimental values. © 2019 Wiley Periodicals, Inc.
T2  - International Journal of Quantum Chemistry
T1  - Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI(n=2–6) clusters
VL  - 119
IS  - 22
SP  - e26009
DO  - 10.1002/qua.26009
ER  - 

@article{
author = "Milovanović, Branislav and Milovanović, Milan and Veličković, Suzana and Veljković, Filip M. and Perić-Grujić, Aleksandra A. and Jerosimić, Stanka",
year = "2019",
abstract = "Small heterogeneous potassium-iodide clusters are investigated by means of ab initio electronic structural methods together with experimental production and detection in mass spectrometry. Experiments were done by using Knudsen cell mass spectrometry (KCMS) modification method, which provided simultaneous generating of all KnI0,+1 (n = 2–6) clusters at once. Clusters with more than two potassium atoms are produced for the first time. The lowest lying isomers of those KnI0,+1 (n = 2–6) clusters were found by using a random-kick procedure. The best description of growth of these clusters is the addition of one potassium atom to a smaller-neighbor cluster. Subsequently, stability of these species was examined. In spite of general trend of decreasing of binding energies, the closed-shell species have slightly larger stability with respect to the open-shell species. Alternation of dissociation energies between closed-shell and open-shell clusters is presented. Experimental setup also allows determination of ionization energies of clusters: the obtained values are in the range of 3.46–3.98 eV, which classify these clusters as “superalkali.” For closed-shell clusters, the theoretical adiabatic ionization energies are close to experimental values, whereas in the case of open-shell clusters, the vertical ionization energies are those that are close to experimental values. © 2019 Wiley Periodicals, Inc.",
journal = "International Journal of Quantum Chemistry",
title = "Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI(n=2–6) clusters",
volume = "119",
number = "22",
pages = "e26009",
doi = "10.1002/qua.26009"
}

Milovanović, B., Milovanović, M., Veličković, S., Veljković, F. M., Perić-Grujić, A. A.,& Jerosimić, S.. (2019). Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI(n=2–6) clusters. in International Journal of Quantum Chemistry, 119(22), e26009.
https://doi.org/10.1002/qua.26009

Milovanović B, Milovanović M, Veličković S, Veljković FM, Perić-Grujić AA, Jerosimić S. Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI(n=2–6) clusters. in International Journal of Quantum Chemistry. 2019;119(22):e26009.
doi:10.1002/qua.26009 .

Milovanović, Branislav, Milovanović, Milan, Veličković, Suzana, Veljković, Filip M., Perić-Grujić, Aleksandra A., Jerosimić, Stanka, "Theoretical and experimental investigation of geometry and stability of small potassium‐iodide KnI(n=2–6) clusters" in International Journal of Quantum Chemistry, 119, no. 22 (2019):e26009,
https://doi.org/10.1002/qua.26009 . .

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 .