BARC/PUB/2022/0004

 
 

Ionization Energies and Ground-State Structures of Neutral Lan(n = 2-14) Clusters: A Combined Experimental and Theoretical Investigation

 
     
 
Author(s)

Bhattacharyya S.; Bandyopadhyay D.; Mukund S.; Sen P.; Nakhate S. G.
(PG)

Source

Journal of Physical Chemistry-A, 2022. Vol. 126: pp. 3135-3144

ABSTRACT

Neutral lanthanum clusters are studied by photoionization time-of-flight mass spectroscopy, laser threshold photoionization spectroscopy, and density functional theory (DFT). Mass abundance spectra (MS) registered at multiple photoionization wavelengths in the range of 195−230 nm by single photon ionization reveal the production of all sizes, Lan (n ≥ 50), in good abundance, nullifying previously predicted low abundances for certain sizes in the 3−14 size range. Also, the MS do not reveal the extraordinary stability of any specific size, as one would expect, from previous theoretical predictions of 7- and 13-atom clusters as magic. Ionization energies (IEs) are measured for Lan (n = 2−14) clusters. DFT has been used to determine the stable geometric isomers for 2- to 10-atom clusters and to calculate their IEs. The theoretical IEs of 2−7 atom clusters are in decent agreement with their experimental values; however, the theoretical IEs are somewhat lower by ~0.4 eV for n ≥ 8 than their experimental IEs.

 
 
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