Prediction of superalkali@C60 endofullerenes, their enhanced stability and interesting properties

Abstract

We introduce a new kind of endofullerenes by trapping superalkali (SA) species (the species possessing lower ionization energy than alkali metals) into C60. Employing density functional theory, we show that all SA@C60 are stable for SA=FLi2, OLi3 and NLi4. The DOS curves and HOMO–LUMO gaps of SA@C60 closely resemble those of Li@C60. The charge transfer from SA to C60 is larger than that of Li to C60 and consequently, the mean polarizability of SA@C60 and its depression increase. We, therefore, believe that SA@C60 endofullerenes might attract further attention for their possible applications, analogous to alkali metal doped C60.