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The hyperpolarisability of an endohedral fullerene: Li@C60

Authors :
Ingolf V. Hertel
Marianna Fanti
Eleanor E. B. Campbell
Rolf Mitzner
Francesco Zerbetto
Source :
Scopus-Elsevier
Publication Year :
1998
Publisher :
Elsevier BV, 1998.

Abstract

A sum over molecular orbitals scheme with an ab initio 6-31G* basis set is used to calculate the static first hyperpolarisabilities, β , of Li@C 60 , an endohedral derivative of C 60 , recently synthesised in sizeable quantities. In the most stable form, that is when the Li atom is ∼1.5 A off the centre of the cage, the calculated β is comparable to that of the best organic materials and to that of push–pull fullerenes to-be-synthesised. Because of the orbiting character of the motion of Li inside the carbon cage, and the substantial variation of the hyperpolarisability with the location of the Li atom, it is suggested that the χ (2) of this material will: (a) be between one and two orders of magnitude larger than the magnetically induced χ (2) of pristine C 60 ; and (b) show a strong temperature dependence. Comparison with preliminary measurements shows satisfactory agreement.

Details

ISSN :
00092614
Volume :
288
Database :
OpenAIRE
Journal :
Chemical Physics Letters
Accession number :
edsair.doi.dedup.....7a0af1587b5b4b3b568035e66d702cbe
Full Text :
https://doi.org/10.1016/s0009-2614(98)00255-3