화학공학소재연구정보센터
Chemical Physics Letters, Vol.655, 71-75, 2016
Prediction of superalkali@C-60 endofullerenes, their enhanced stability and interesting properties
We introduce a new kind of endofullerenes by trapping superalkali (SA) species (the species possessing lower ionization energy than alkali metals) into C-60. Employing density functional theory, we show that all SA@C-60 are stable for SA = FLi2, OLi3 and NLi4. The DOS curves and HOMO-LUMO gaps of SA@C-60 closely resemble those of Li@C-60. The charge transfer from SA to C-60 is larger than that of Li to C-60 and consequently, the mean polarizability of SA@C-60 and its depression increase. We, therefore, believe that SA@C-60 endofullerenes might attract further attention for their possible applications, analogous to alkali metal doped C-60. (C) 2016 Elsevier B.V. All rights reserved.