Site specific atomic polarizabilities in endohedral fullerenes and carbon onions

The Journal of Chemical Physics
Rajendra ZopeKoblar Jackson

Abstract

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.

References

Apr 15, 1990·Physical Review. B, Condensed Matter·M R Pederson, K A Jackson
Aug 15, 1990·Physical Review. B, Condensed Matter·K Jackson, M R Pederson
Nov 15, 1992·Physical Review. B, Condensed Matter·M R Pederson, A A Quong
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
Jul 28, 2007·Small·Lothar Dunsch, Shangfeng Yang
Sep 8, 2010·The Journal of Chemical Physics·Javier Carmona-EspíndolaAndreas M Köster
Apr 21, 2011·Chemical Society Reviews·Antonio Rodríguez-ForteaJosep M Poblet
Jan 13, 2009·Journal of Chemical Theory and Computation·Patrizia CalaminiciAndreas M Köster

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Citations

Jul 8, 2016·The Journal of Physical Chemistry. a·Alexander A Voityuk, Miquel Solà

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