ABINITIO STUDY OF THE GEOMETRY AND ELECTRONIC-STRUCTURE OF LEAD IODIDE SEMICONDUCTOR CLUSTERS

Layered anisotropic semiconductor clusters of the type PbxI2x are studied in ab initio Hartree-Fock calculations that include relativistic effects. Total energies, internuclear distances, and net atomic charges are calculated. Large increases in the equilibrium iodine-lead interlayer distance result in as much as a 10% reduction of the in-plane internuclear separations and blueshifts in the electronic spectra, which are attributed to quantum size effects observed in recent experimental studies. © 1990 The American Physical Society.