Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 110, Issue 7, Pages 2378-2386Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp056218v
Keywords
-
Ask authors/readers for more resources
Zinc selenide, cadmium sulfide, and cadmium selenide clusters were produced by direct laser ablation and analyzed in a time-of-flight mass spectrometer. The positive-ion mass spectra indicated that clusters composed of six and thirteen monomer units were ultrastable in all cases. The geometries and energies of the neutral and positively charged M,X, clusters up to n = 16 were obtained computationally at the B3LYP level of theory using the SKBJ basis set for the metal atoms and the SKBJ(d,2df) basis set for the chalcogen atoms. Small neutral and positive clusters (n = 1-4) have planar geometries, neutral three-dimensional clusters have the geometry of closed-cage polyhedra, and cationic three-dimensional clusters have structures with a pair of two-coordinated atoms. Physical properties of the clusters as a function of size are reported. The relative stability of the positive stoichiometric clusters provides a thermodynamic explanation for the relative stability observed experimentally from the laser-ablation mass spectrometry.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available