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Theoretical and experimental investigation of geometry and stability of small potassium-iodide KnI (n=2-6) clusters

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2019
4050.pdf (6.188Mb)
Authors
Milovanović, Branislav
Milovanović, Milan
Veličković, Suzana
Veljković, Filip M.
Perić-Grujić, Aleksandra
Jerosimić, Stanka
Article (Published version)
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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.

Keywords:
potassium-iodide clusters / RCCSD[T] / superalkali / surface ionization mass spectrometer
Source:
International Journal of Quantum Chemistry, 2019, 119, 22
Publisher:
  • Wiley, Hoboken
Funding / projects:
  • Effects of laser radiation and plasma on novel materials in their synthesis, modification, and analysis (RS-172019)
  • The structure and dynamics of molecular systems in ground and excited electronic states (RS-172040)

DOI: 10.1002/qua.26009

ISSN: 0020-7608

WoS: 000489581900007

Scopus: 2-s2.0-85068027257
[ Google Scholar ]
2
2
URI
http://TechnoRep.tmf.bg.ac.rs/handle/123456789/4053
Collections
  • Radovi istraživača / Researchers’ publications (TMF)
Institution/Community
Tehnološko-metalurški fakultet
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 . .

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