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Proceedings Paper

Structure and electronic properties of fullerene derivative: quantum chemical calculations
Author(s): Dmitrii V. Lopatin; Evgenii S. Chirkin
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Paper 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.

Paper Details

Date Published: 17 June 2009
PDF: 8 pages
Proc. SPIE 7377, Twelfth International Workshop on Nanodesign Technology and Computer Simulations, 737706 (17 June 2009); doi: 10.1117/12.836167
Show Author Affiliations
Dmitrii V. Lopatin, Tambov State Univ. (Russian Federation)
Evgenii S. Chirkin, Tambov State Univ. (Russian Federation)

Published in SPIE Proceedings Vol. 7377:
Twelfth International Workshop on Nanodesign Technology and Computer Simulations
Alexander I. Melker; Vladislav V. Nelayev, Editor(s)

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