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Structural characterisation of C60H18; a C 3v symmetry crown

✍ Scribed by Darwish, Adam D.; Avent, Anthony G.; Taylor, Roger; Walton, David R. M.

Book ID
121380096
Publisher
Royal Society of Chemistry
Year
1996
Tongue
English
Weight
385 KB
Volume
10
Category
Article
ISSN
1472-779X

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Electronic structures and nonlinear optical properties of two highly deformed halofullerenes C(3v) C(60)F(18) and D(3d) C(60)Cl(30) have been systematically studied by means of density functional theory. The large energy gaps (3.62 and 2.61 eV) between the highest occupied and lowest unoccupied mole