Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

• Published in: The Journal of chemical physics Vol. 143; no. 8; p. 084306
• Main Authors: Zope, Rajendra R, Bhusal, Shusil, Basurto, Luis, Baruah, Tunna, Jackson, Koblar
• Format: Journal Article
• Language: English
• Published: United States 28.08.2015
• ISSN: 1089-7690
• DOI: 10.1063/1.4928079

We investigate the polarizability of trimetallic nitride endohedral fullerenes by partitioning the total polarizability into site specific components. This analysis indicates that the polarizability of the endohedral fullerene is essentially due to the outer fullerene cage and has insignificant contribution from the encapsulated unit. Thus, the outer fullerene cages effectively shield the encapsulated clusters and behave like Faraday cages. The polarizability of endohedral fullerenes is slightly smaller than the polarizability of the corresponding bare carbon fullerenes. The application of the site specific polarizabilities to C60@C240 and C60@C180 onions shows that, compared to the polarizability of isolated C60 fullerene, the encapsulation of the C60 in C240 and C180 fullerenes reduces its polarizability by 75% and 83%, respectively. The differences in the polarizability of C60 in the two onions is a result of differences in the bonding (intershell electron transfer), fullerene shell relaxations, and intershell separations. The site specific analysis further shows that the outer atoms in a fullerene shell contribute most to the fullerene polarizability.