Evidence for New Excess Electron Localization Sites inNanFn−1Alkali-Halide Clusters

Abstract

This Letter examines new types of localization sites for an excess electron in finite alkali-halide clusters resulting from defects on cuboidal structures, namely {open_quotes}edge states,{close_quotes} R center, and other surface defects. We present theoretical calculations on Na{sub n}F {sub n{minus}1} clusters with one excess electron. Comparisons with experimental results are presented for different cluster sizes (n=17 , 23, 28, and 29). Structures with edge or surface defects are relevant for n=23 , 28, and 29. {copyright} {ital 1997} {ital The American Physical Society}