Carbon cage-like materials as potential low work function metallic compounds: Case of clathrates

Abstract

We present an ab initio calculation of the electronic affinity of the hypothetical C-46 clathrate by studying its bare and hydrogenated (100) surfaces. We show that such a system shares with the diamond phase a small electronic affinity. Furthermore, contrary to the diamond phase, the possibility of endohedrally doping these cage-like systems allows to significantly raise the position of the Fermi level, resulting in a true metal with a small work function. This is illustrated in the case of the Li 8 @ C -46 doped compound. Such a class of materials might be of much interest for the design of electron-emitting devices.