In present work, four complexes have been designed to investigate the effect of Li+ cation and substituent on the geometric structures and a series of electronic properties using density functional theory. The calculated results indicate that the charge decomposition (CDA) analysis and extend charge decomposition analysis (ECDA) of four complexes have the same sequence. The average d values defined the distances between C-60 and corannulene display the inverse sequence. Consequently, the cooperative coupling of the Li+ cation and appropriate substituent is predicted to be an effective way to enhance the charge transfer between the C-60 and corannulene derivatives. (C) 2016 Elsevier B.V. All rights reserved.