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 . .