Molecular structure and electron accepting-donating capacity of hydroxylated La@C82 endohedral metallofullerene

In the present theoretical study, experimental tuning of emission peaks in La@C-82(OH)(n) as a function of OH covering is explained through the arrangement of hydroxyl groups on fullerene surface. Up to 400 different configurations were taken into account to increase the coating in La@C-82(OH)(n) (n = 1, 2, 4, 8, 12, 13, 18, 24, 31, and 32). Additionally, descriptors from density functional theory are used to measure the electron-donator and electron-acceptor capacity of fullerenols, besides comparing the electron-acceptor capacity with, a molecule used in biomedicine and [6,6]-phenyl-C-61-butyric acid methyl ester (PC61BM) a compound widely used as acceptor in the bulk heterojunction of organic solar cells. It was found that the highest coatings are the best electron-donors. On the other hand, it is important to mention that hydroxylated mono-endohedral metallo-fullerenes were found with better electron-accepting capacity than PC61BM which could have a good impact in organic solar cells performance.