DFT Study of the Effect of the Li<sub>20</sub> Coating Pattern on the Volume and Band Gap of C<sub>20</sub> Fullerene Cages

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DFT Study of the Effect of the Li₂₀ Coating Pattern on the Volume and Band Gap of C₂₀ Fullerene Cages

Lee, Kee Hag (Department of BioNano Chemistry and Nanoscale Science and Technology Institute, Wonkwang University) ;
Lee, Ji Young (Department of BioNano Chemistry and Nanoscale Science and Technology Institute, Wonkwang University) ;
Hwang, Yong Gyoo (Division of Microelectronics and Display Technology, Wonkwang University)

Chandrakumar, K. R. S.; Srinivasu, K.; Ghosh, S. K. J. Phys. Chem. C 2008, 112, 15670. https://doi.org/10.1021/jp8019446
Rabilloud, F. J. Phys. Chem. A 2010, 114, 7241. https://doi.org/10.1021/jp103124w
Tachikawa, H. J. Phys. Chem. C 2011, 115, 20406. https://doi.org/10.1021/jp204608s
Teprovich, J. A.; Wellons, M. S.; Lascola, R.; Hwang, S.-J.; Ward, P. A.; Compton, R. N.; Zidan, R. Nano Lett. 2012, 12, 582. https://doi.org/10.1021/nl203045v
Kaeamanis, P.; Pouchan, C. J. Phys. Chem. C 2012, 116, 11808. https://doi.org/10.1021/jp3026573
Sun, Q.; Jena, P.; Wang, Q.; Marquez, M. J. Am. Chem. Soc. 2006, 128, 9741. https://doi.org/10.1021/ja058330c
Chandrakumar, K. R. S.; Ghosh, S. K. Nano Letters 2008, 8, 13. https://doi.org/10.1021/nl071456i
Beck, A. D. J. Chem. Phys. 1993, 98, 5648. https://doi.org/10.1063/1.464913
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. A 1988, 37, 785. https://doi.org/10.1103/PhysRevB.37.785
Stephen, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623. https://doi.org/10.1021/j100096a001
Herteing, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345. https://doi.org/10.1016/S0009-2614(97)00207-8
Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. https://doi.org/10.1063/1.1677527
Frisch, M. J. et al. A Gaussian 03 B.04, Gaussian, Inc.: Pittsburgh, PA, 2003.
Clark, T. R.; Koch, R. The Chemist's Electronic Book of Orbitals; Springer-Verlag: Berlin, 1999.

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