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Electrical properties of 3D-polymeric crystalline and disordered C60 and C70 fullerites

✍ Scribed by Buga, S.G.; Blank, V.D.; Serebryanaya, N.R.; Dzwilewski, A.; Makarova, T.; Sundqvist, B.


Book ID
122543155
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
204 KB
Volume
14
Category
Article
ISSN
0925-9635

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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