Structure and electronic properties of fullerene derivative: quantum chemical calculations

Dmitrii V. Lopatin; Evgenii S. Chirkin

doi:10.1117/12.836167

17 June 2009 Structure and electronic properties of fullerene derivative: quantum chemical calculations

Dmitrii V. Lopatin, Evgenii S. Chirkin

Proceedings Volume 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations; 737706 (2009) https://doi.org/10.1117/12.836167
Event: Nano-Design, Technology, Computer Simulations, 2008, Minsk, Belarus

Abstract

In present paper we report results of computer simulation of crystalline and electronic structure of the molecular complexes - fullerene C₆₀ and LCV (Leuco Crystal Violet), C₆₀ and Bz₄BTPE (tetrabenzo(1,2-bis[4H-thiopyran-4-ylidene]ethene)), C₆₀ and LMG (Leucomalachite Green), C₆₀ and TMPDA (N,N,N',N'-tetramethyl-pphenylenediamine)). Quantum chemical calculations regard to 3D molecular cluster built of up to several layers C₆₀•and donor molecules each. Electronic structure modeling results in the HOMO-LUMO gap width. It is shown that given modeling procedure produce the results corresponding to the X-ray diffraction data and AFM data. Thus, it can be successfully used for investigation of crystalline and electronic structures of fullerene-based materials.

Citation Download Citation

Dmitrii V. Lopatin and Evgenii S. Chirkin "Structure and electronic properties of fullerene derivative: quantum chemical calculations", Proc. SPIE 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations, 737706 (17 June 2009); https://doi.org/10.1117/12.836167

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