Download paper (in PDF)

H. M. Zarytska, V. A. Brusentsov, O. L. Pavlenko, O. P. Dmytrenko, M. P. Kulish, O. D. Kachkovskyi, Iu. L. Briks
«Electronic Structure of the Molecular System of the C60 Fullerene with Indopentamethinecyanine Dye for Cases of the Stacking and Covalent Interactions»
507–516 (2017)

PACS numbers: 61.48.-c, 71.20.Tx, 78.30.Na, 78.40.Ri, 81.05.ub, 81.07.Nb, 81.16.Fg

Quantum-chemical calculations are applied for the determination of electronic-structure features and its spectral manifestations for the molecular system of the C60 fullerene with the indopentamethinecyanine dye under the stacking and covalent interactions. Distribution of charges in such systems and nature of electronic transitions in the absorption spectra are established. As shown, in the case of a covalent bonding of the dye with fullerene, the maximal absorption band is caused by absorption of the dye chromophore, while, under a stack interaction, the spectrum is characterized by the presence of absorption bands in the infrared region.

Key words: C60 fullerene, dyes, electron transitions, semi-empirical calculations.

https://doi.org/10.15407/nnn.15.03.0507

REFERENCES

1. A. Yu. Belik, A. Yu. Rybkin, I. I. Voronov, N. S. Goryachev, D. Volyniuk, J. V. Grazulevicius, P. A. Troshin, and A. I. Kotelnikov, Dyes and Pigments, 139: 65 (2017).
https://doi.org/10.1016/j.dyepig.2016.11.025
2. G. Chen, D. Yokoyama, H. Sasabe, Z. Hong, Y. Yang, and J. Kido, Appl. Phys. Lett., 101: 083904 (2012).
https://doi.org/10.1063/1.4747623
3. M. A. M. Al-Alwani, A. B. Mohamad, N. A. Ludin, Abd. A. H. Kadhum, and K. Sopian, Renewable and Sustainable Energy Reviews, 65: 183 (2016).
https://doi.org/10.1016/j.rser.2016.06.045
4. J. L. Bricks, A. D. Kachkovskii, Y. L. Slominskii, A. O. Gerasov, and S. V. Popov, Dyes and Pigments, 121: 238 (2015).
https://doi.org/10.1016/j.dyepig.2015.05.016
5. O. P. Dmytrenko, N. P. Kulish, N. M. Belyi, Yu. I. Prylutskyy, L. V. Poperenko, V. S. Stashchuk, V. G. Poroshin, E. L. Pavlenko, V. V. Shlapatskaya, H. Bernas, and P. Scharff, Thin Solid Films, 495: 365 (2006).
https://doi.org/10.1016/j.tsf.2005.08.237
6. M. D. Zidan, M. B. Alsous, A. W. Allaf, A. Allahham, A. Al-Zier, Optics & Laser Technology, 44, Iss. 7: 2282 (2012).
https://doi.org/10.1016/j.optlastec.2012.02.026
7. M. D. Zidan, A. W. Allaf, A. Allahham, and A. Al-Zier, Optics & Laser Technology, 68: 60 (2015).
https://doi.org/10.1016/j.optlastec.2014.11.011
8. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, Jr., J. A. Montgomery, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian 03. Revision A.1 (Pittsburgh, PA: Gaussian, Inc.: 2003).
9. V. V. Kurdiukov, O. I. Tolmachev, O. D. Kachkovsky, E. L. Pavlenko, O. P. Dmytrenko, N. P. Kulish, R. S. Iakovyshen, V. A. Brusentsov, M. Seryk, and A. I. Momot, J. Mol. Struct., 1076: 583 (2014).
https://doi.org/10.1016/j.molstruc.2014.07.076