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- W2026513612 abstract "In present paper we report results of computer simulation of crystalline and electronic structure of the molecularcomplexes - fullerene C 60 and LCV (Leuco Crystal Violet), C 60 and Bz 4 BTPE (tetrabenzo(1,2-bis[4H-thiopyran-4-ylidene]ethene)), C 60 and LMG (Leucomalachite Green), C 60 and TMPDA (N,N,N',N'-tetramethyl-pphenylenediamine)). Quantum chemical calculations regard to 3D molecular cluster built of up to several layers C 60 •and donor molecules each. Electronic structure modeling results in the HOMO-LUMO gap width. It is shown that givenmodeling 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." @default.
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- W2026513612 date "2008-07-11" @default.
- W2026513612 modified "2023-09-26" @default.
- W2026513612 title "Structure and electronic properties of fullerene derivative: quantum chemical calculations" @default.
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- W2026513612 doi "https://doi.org/10.1117/12.836167" @default.
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