A density functional study of Ce@C82: explanation of the Ce preferential bonding site

The Journal of Physical Chemistry. a
K Muthukumar, J A Larsson

Abstract

Ce has been found experimentally to be preferentially incorporated into the C82 isomer of C2v symmetry as have other lanthanoids in M@C82 (M = La, Pr, Nd, etc.). We have investigated the underlying reason for this preference by calculating structural and electronic properties of Ce@C82 using density functional theory. The ground-state structure of Ce@C82 is found to have the cerium atom attached to the six-membered ring on the C2 axis of the C82-C2v cage, and the encapsulated atom is found to perturb the carbon cage due to chemical bonding. We have found Ce to favor this C2v chemisorption site in C82 by 0.62 eV compared to other positions on the inside wall of the cage. The specific preference of the metal atom to this six-membered ring is explained through electronic structure analysis, which reveals strong hybridization between the d orbitals of cerium and the pi orbitals of the cage that is particularly favorable for this chemisorption site. We propose that this symmetry dictated interaction between the cage and the lanthanide d orbital plays a crucial role when C82 forms in the presence of Ce to produce Ce@C82 and is also more generally applicable for the formation of other lanthanoid M@C82 molecules. Our theoretical comput...Continue Reading

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May 3, 2013·Chemical Reviews·Alexey A PopovLothar Dunsch
Aug 20, 2009·Chemistry : a European Journal·Alexey A Popov, Lothar Dunsch
Mar 19, 2016·Chemistry : a European Journal·Juan Pablo MartínezMiquel Solà
Nov 27, 2010·Physical Chemistry Chemical Physics : PCCP·Sílvia OsunaMiquel Solà
Jun 17, 2009·Journal of the American Chemical Society·Yuta TakanoShigeru Nagase
Mar 12, 2011·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Limin ZhengMingli Yang
Jan 14, 2011·Physical Chemistry Chemical Physics : PCCP·Tao YangShigeru Nagase
Jan 15, 2011·Physical Review Letters·A L D KilcoyneR A Phaneuf

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