Theoretical and experimental study of small potassium-bromide KnBr(0,1+) (n=2-6) and KnBrn-1(0,1+) (n=3-5) clusters
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2020
Authors
Mitić, MarkoMilovanović, Milan
Veljković, Filip M.
Perić-Grujić, Aleksandra
Veličković, Suzana
Jerosimić, Stanka
Article (Published version)
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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 equil...ibrium 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.
Keywords:
Potassium-bromine clusters / Superalkali / Surface ionization mass spetrometer / B3LYP / RCCSD(T)Source:
Journal of Alloys and Compounds, 2020, 835Publisher:
- Elsevier Science Sa, Lausanne
Funding / projects:
- Ministry of Science, Technological Development and Innovation of the Republic of Serbia, institutional funding - 200146 (University of Belgrade, Faculty of Physical Chemistry) (RS-MESTD-inst-2020-200146)
DOI: 10.1016/j.jallcom.2020.155301
ISSN: 0925-8388
WoS: 000546685800053
Scopus: 2-s2.0-85084049008
Institution/Community
Tehnološko-metalurški fakultetTY - 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 . .