The organic-cathode interface in Alq(3)-based organic light-emitting devices: new insights from ab-initio molecular dynamics

A brief summary is given of a recent study of Alq(3) (tris(8-hydroxyquinoli no)aluminum) (Alq(3))-metal interfaces using density-functional-theory-base d molecular dynamics. The systems simulated are the organic molecule intera cting with lithium, aluminum and calcium surfaces as well as with individua l metal atoms. Structural and bonding properties as well as electronic spec tra reveal clear differences between the three cases as well as common feat ures. (C) 2000 Published by Elsevier Science S.A. All rights reserved.