Abstract
We study the surface interaction of C60 with superalkali (SA) clusters for SA = FLi2, OLi3 and NLi4 using a density functional approach and compare it with exohedral LiC60 complex. The interaction takes place via two or more Li–C bonds and leads to SAC60 complexes, which are stabilised by electron transfer from SA to C60 moieties. Thus, SAC60 complexes can be represented as (SA)+C60− having enhanced dipole moment and the energy gap, unlike endohedral SA@C60 complexes with negligible dipole moment and lower energy gap. These findings suggest that C60 fullerene can be activated by the surface interaction with SA clusters.
GRAPHICAL ABSTRACT
Acknowledgement
A.K. Srivastava acknowledges Prof. Neeraj Misra, University of Lucknow, Lucknow, India for computational facilities and University Grants Commission (UGC), New Delhi for Start up Grant No. 30-466/2019(BSR).
Disclosure statement
The author declares no conflict of interest in this publication.