On the surface interaction of C₆₀ with superalkalis: a computational approach

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

KEYWORDS:

• Fullerene
• interaction
• superalkali
• charge transfer
• density functional calculations

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.