Theoretical determination that electrons act as anions in the electride Cs + (15-crown-5) 2 ·e -

摘要: ELECTRIDES are crystalline salts formed from complexed alkali-metal cations. There has been some dispute as to whether the valence electron alkali ion becomes a trapped interstitial anion1,2 or resides at near nucleus3. If former description holds, electrides would represent stoichiometric counterparts of ionic insulators containing 'F-centre' electronic defects. Experiments1,2 have so far failed resolve question. Here we present ab initio self-consistent density-functional calculations4 distribution in electride Cs+ (15-crown-5)2 · e-. We find that spatially localized is located anion site, accord with F-centre model. Although potential fact repulsive this region, apparently forced reside here by need lower its kinetic energy. suggest picture may hold for other well.