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Proceedings Paper

Ab initio quantum chemical design of supermolecule logical devices
Author(s): Arvydas Tamulis; Zilvinas Rinkevicius; Jelena Tamuliene; Vykintas Tamulis; Mindaugas L. Balevicius; Andrzej Graja
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Paper Abstract

The geometrical structure of both the ground and excited state of the azo-dyes: Disperse Orange 3 (DO3) and Ch2- C4H4-N=N-C44/H(subscript 4-CH2 molecules have been investigated applying the Hartree Fock (HF), density functional theory (DFT) methods with the Berny geometry optimization and Ames Laboratory determinant (ALDET)single- double-triple-quadra configuration interaction (SDTQ-CI) method. The investigations proved that the above-mentioned molecules can not rotate around the -N=N- bond. Thus, the alternative mechanism of the isomerization of the DO3 molecule per linear transition state has been suggested and investigated. The obtained one- and many- electron energy diagrams have been drawn. According to these diagrams the above mentioned isomerization way is possible. The mechanism of the isomerization of the azo-dyes molecule per linear transition state is suggested and investigated. The results of light induced internal molecular motions in azo-dyes molecules have been used for the design of light driven logically controlled molecular machines composed form photoactive organic molecules such as carbazole, 1,4- phenylenediamine (PhDA) and 4,5-dinitro- 9(dicyanomethylidene)-fluorene (DN9(CN)2F), Dithieno[3,2-b:2',3'-d]thiphene and Ferocene (C10H10Fe) molecules joined with -CH=CH- or -N=N- bridges. Ab initio DFT B3PW91 model using 6-311G** and Watanabe (WBTS) basis sets calculations show the stability of Sc3N and ErSc2 molecules which exist inside endohedral fullerene C80 derivatives: Sc3NC80. Analysis of electronic structure of inside clusters allowed proposing that these endohedral fullerenes might be used for electro- optical and magneto-optical switches and for information storage. We performed design of molecular logical devices based on organic electron donor and electron acceptor molecules, fullerene C60 substituted derivative CH2C60, electron donor-bridge-electron acceptor dyads and triads. Design of new series molecular implementations (MI) of two variable logic functions: AND (NAND), OR (NOR) is based on geometry optimization procedure. Molecular triggers and molecular dynamic memory were designed based on investigations of photo-excitation movements and charge transfer of aza-fullerene supermolecule (NH2)CH-NC59-NC59-CH(NO2). Our ab initio DFT B3PW91/LanL3DZ calculation of HOMO-LUMO gap in CdS nanocluster without four phenyle fragments gives value equal to 3.85 eV and the same method calculation of CdS nanocluster with four phenyle fragments gives HOMO-LUMO gap value equal to 3.66 eV. 121

Paper Details

Date Published: 16 May 2001
PDF: 12 pages
Proc. SPIE 4290, Optoelectronic Integrated Circuits and Packaging V, (16 May 2001); doi: 10.1117/12.426905
Show Author Affiliations
Arvydas Tamulis, Institute of Theoretical Physics and Astronomy (Lithuania)
Zilvinas Rinkevicius, Kaunas Technology Univ. (Lithuania)
Jelena Tamuliene, Institute of Theoretical Physics and Astronomy (Lithuania)
Vykintas Tamulis, Institute of Theoretical Physics and Astronomy (Lithuania)
Mindaugas L. Balevicius, Vilnius Univ. (Lithuania)
Andrzej Graja, Institute of Molecular Physics (Poland)

Published in SPIE Proceedings Vol. 4290:
Optoelectronic Integrated Circuits and Packaging V
Randy A. Heyler; James G. Grote; Randy A. Heyler, Editor(s)

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