TY  - JOUR
AU  - Mitić, Marko
AU  - Milovanović, Milan
AU  - Veljković, Filip M.
AU  - Perić-Grujić, Aleksandra
AU  - Veličković, Suzana
AU  - Jerosimić, Stanka
PY  - 2020
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4512
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.
PB  - Elsevier Science Sa, Lausanne
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
DO  - 10.1016/j.jallcom.2020.155301
ER  - 

@article{
author = "Mitić, Marko and Milovanović, Milan and Veljković, Filip M. and Perić-Grujić, Aleksandra 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.",
publisher = "Elsevier Science Sa, Lausanne",
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",
doi = "10.1016/j.jallcom.2020.155301"
}

Mitić, M., Milovanović, M., Veljković, F. M., Perić-Grujić, 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
Elsevier Science Sa, Lausanne., 835.
https://doi.org/10.1016/j.jallcom.2020.155301

Mitić M, Milovanović M, Veljković FM, Perić-Grujić A, 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.
doi:10.1016/j.jallcom.2020.155301 .

Mitić, Marko, Milovanović, Milan, Veljković, Filip M., Perić-Grujić, Aleksandra, 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),
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
AU  - Jerosimić, Stanka
PY  - 2019
UR  - http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4053
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.
PB  - Wiley, Hoboken
T2  - International Journal of Quantum Chemistry
T1  - Theoretical and experimental investigation of geometry and stability of small potassium-iodide KnI (n=2-6) clusters
IS  - 22
VL  - 119
DO  - 10.1002/qua.26009
ER  - 

@article{
author = "Milovanović, Branislav and Milovanović, Milan and Veličković, Suzana and Veljković, Filip M. and Perić-Grujić, Aleksandra 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.",
publisher = "Wiley, Hoboken",
journal = "International Journal of Quantum Chemistry",
title = "Theoretical and experimental investigation of geometry and stability of small potassium-iodide KnI (n=2-6) clusters",
number = "22",
volume = "119",
doi = "10.1002/qua.26009"
}

Milovanović, B., Milovanović, M., Veličković, S., Veljković, F. M., Perić-Grujić, 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
Wiley, Hoboken., 119(22).
https://doi.org/10.1002/qua.26009

Milovanović B, Milovanović M, Veličković S, Veljković FM, Perić-Grujić A, 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).
doi:10.1002/qua.26009 .

Milovanović, Branislav, Milovanović, Milan, Veličković, Suzana, Veljković, Filip M., Perić-Grujić, Aleksandra, 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),
https://doi.org/10.1002/qua.26009 . .