ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The favorable geometries of small sodium clusters Na+n (n=3–9) are determined with the analytical gradient method in the framework of the ab initio SCF approximation. The transition from the planar towards three-dimensional cluster geometries is understood in terms of some basic quantum theoretical concepts. The binding energies per atom for Na+n clusters calculated with the MRD CI procedure increase, in general, as a function of n. Nevertheless, the atomization energy per atom as well as the ionization potential as functions of the nuclearity n exhibit well developed oscillations for even–odd n. Consequently, the fragmentation energy for the channel Na+n→Na+n−1+Na shows strong oscillations as well. This explains large abundances of cationic clusters with odd nuclearity found in some detection devices. The possible consequences for the fragmentation process of Na+n is discussed. It is found that the process Na+n→Na+n−2+Na2 is favorable for Na+5, Na+7, and Na+9.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.455681
