ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Neutral and cationic MgYk clusters with Y=Na, Li (k=2–8) have been investigated using all-electron ab initio configuration interaction (CI) procedures. The alkaline earth metal (or group IIa) atom takes the central position in the most stable geometries of all clusters studied except for MgNa3, MgLi3, and MgNa+3 . The importance of the chemical nature of the atoms involved in determining the stability and other properties of the clusters, is clearly demonstrated by comparing the neutral and cationic series of MgNak , MgLik , and BeLik . The properties obtained can be fully explained by considering the s–p promotion, the role of Jahn–Teller distortions, and the stereochemical aspects. The appropriate treatment of electronic correlation effects is of crucial importance for correctly predicting the stability of the clusters. The low stability of small clusters, especially MgNak (k〈5), is particularly noticeable. The atomization energies per atom for MgY6, MgY7, and MgY8 with Y=Na or Li, are all found to be comparable. The general pattern for atomization energies per atom and for other stability measures as well as for fragmentation channels and ionization potentials as functions of the cluster size is explained in the paper.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.456802
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