Theoretical and experimental investigation of geometry and stability of small potassium‐iodide K_nI (n = 2–6) clusters

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.

Nonlinear optical properties of KnCl (n = 2–7) superalkali clusters

“…Potassium based clusters were selected because the KCl has medical applications and used as fertilizer in plants [44,45], and also the metallic superalkalis have a special interest due to thermal stability [46]. In the literature, a couple of studies appear for the halogen doped potassium clusters that are K n I (n = 2-6) [47], K n Br (n = 2-6) [48], and K n F(n = 2-6) [49]. The studies mainly consider geometrical structures, stabilities and ionisation energies.…”

Proceedings of the 8th International Conference on Renewable Electrical Power Sources

“…The serial of lithium and potassium mononuclear clusters such as LinBr, LinCl + KnX (n = 2 -6) were obtained. The binuclear clusters like as KnBrn-1 + (n = 3 -5) LinCl2 + (n = 4 -7), and LinCln-1 + (n = 3 -5) were detected, too [41][42][43][44][45][46][47].…”