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Theoretical and experimental investigation of geometry and stability of small potassium‐iodide K n I ( n = 2–6) clusters
Author(s) -
Milovanović Branislav,
Milovanović Milan,
Veličković Suzana,
Veljković Filip,
PerićGrujić Aleksandra,
Jerosimić Stanka
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26009
Subject(s) - chemistry , cluster (spacecraft) , open shell , ionization , ionization energy , dissociation (chemistry) , atomic physics , mass spectrometry , adiabatic process , ab initio quantum chemistry methods , ab initio , atom (system on chip) , electron shell , molecule , ion , physics , thermodynamics , organic chemistry , computer science , chromatography , embedded system , programming language
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 K n I 0,+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 K n I 0,+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.