ELECTRONIC-PROPERTIES AND GEOMETRIC STRUCTURES OF LI4H AND LI9H FROM OPTICAL-ABSORPTION SPECTRA

Optical absorption spectra of Li4H and Li9H clusters have been recorded by depletion spectroscopy in the visible range. From comparison with ab initio calculations, geometries of both clusters are identified. The hydrogen atom assumes a peripheral position bridging two and three Li atoms in the planar and three-dimensional structures of Li4H and Li9H, respectively. Na4F and Na9F clusters are also theoretically studied and it is shown how the strong electronegativity of the F atom leads to different geometries than in lithium hydrids. Finally, the metallic character of these clusters is discussed and in both cases, the hydrogen or fluorine atom localizes one valence electron. However, the optical absorption spectra are much broader than in pure Lin and Na n clusters due to the lower symmetry. ©1995 American Institute of Physics.