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

2019
Authors
Milovanović, Branislav
Milovanović, Milan

Veličković, Suzana

Veljković, Filip M.

Perić-Grujić, Aleksandra

Jerosimić, Stanka

Article (Published version)

Metadata
Show full item recordAbstract
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 spectrometerSource:
International Journal of Quantum Chemistry, 2019, 119, 22Publisher:
- 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
Institution/Community
Tehnološko-metalurški fakultetTY - 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 . .