How are valence electrons distributed in hyperlithiated carbon clusters? An answer from the electron localization function topology

We reinvestigated some archetypical hyperlithiated mono-carbon clusters within the electron localization function (ELF) topology. We show that despite the high coordination number, the central atom (C) always obeys the octet rule. In the LiC cluster, two delocalized electrons can be localized by adding one or two lithium atoms. For clusters larger than LiC, the coordination number increases from six to seven, with a first coordination sphere formed by lithium cations, while those in the second sphere are lithium anions. Indeed, ELF topology reveals no covalency in any of the clusters studied.