


^{1}Institute
of Theoretical Physics and Astronomy, Laboratory of Theoretical Molecular Electronics ^{2}Faculty of Physics, Vilnius University, Sauletekio al. 9, III rumai, 2054 Vilnius, Lithuania ^{3}Faculty of Natural Sciences, Vilnius University, M.K. Ciurlionio 21/27, 2009 Vilnius, Lithuania 
This is an abstract for
a poster to be presented at the
Fifth
Foresight Conference on Molecular Nanotechnology.
There will be a link from here to the full article when it is
available on the web.
Quantum mechanical investigations of the stability of empty fullerene C_{20+2n} (n=3D 0, 2, 3, ..., 16) molecule isomers with the highest symmetry and the corresponding endohedral fullerene cages with twenty eight encapsulated atoms: even valence : Be, C, O, Mg, Al, Si, S, Zn, Ge, Se, Cd, Sn, Te, Hg, Pb and odd valence : H, N, F, P, Cl, Ga, As, Br, In, Sb, Tl, Bi were performed using the point set group theory in the framework of semiempirical MOPACPM3 method [1].
The quantum mechanical investigations of fullerene C_{24}, C_{26}, C_{28} molecule conformers are performed in the framework of point set group theory and semiempirical PM3 configuration interaction, MNDO, AM1 and ab initio SCF/UHF methods. The main criterion of stability of calculated fullerene molecules we state the lowest total energy of various isomers and conformers that appears due to the JahnTeller distortion. The most stable occurs C_{24} D_{6} symmetry conformation with term =13EMBED Equation.2 =14=01=15 = and open shell C_{26} D_{3h} symmetry conformation with term =13EMBED Equation.2 =14= =01=15 [2].
The stability and geometry of clathrates C_{60} + CS_{2} were investigated by using PM3 and ab initio SCF/RHF methods It were founded two stationary points of these derivatives during geometry optimization procedure. The quantum chemical calculations and investigations of the stability of twenty eight photoactive charge transfer supramolecules constructed from disclike pentayne (pentakis(phenyle thynyl)phenyl) molecules with radicals R =3D OC_{5}H_{11}, CH_{3}, CF_{3}, CN and seven organic electron acceptor molecules: TNF, TeNF, TCNQ, TN_{9}(CN)_{2}F, TCNB, TeClBQ, TeFTCNQ were performed using the MOPACPM3 method. All supramolecules have relatively small energetic gap, i. e. they are good electron donors and good electron acceptors at the same time. Therefore these supramolecules should be molecular photodiodes. Energies of formation are largest for supramolecules constructed from disclike pentayne with CH_{3} radical and TeNF or TN_{9}(CN)_{2}F molecules  2.16 and 2.20 kcal/mol respectively. It was founded that: a) all investigated supramolecules: disclike pentayne molecules::electron acceptor molecules are stable, possess dipole moments and are potential molecular photodiodes; b) the oron donor, electron insulator, electron acceptor and fullerene molecules [1, 35].
Complete set of sixteen MIs of two variable logic functions (for example: OR, AND, Implication, Equivalence, Difference, etc.) was designed and also proposed using MIs of two variable molecular logic function initial basic sets: {OR, AND, Negation} or {NOR} and, or {NAND}. We have described in more detail the designed MIs of: a) two variable logic functions OR, NOR, AND, NAND (two sets: one designed from planar molecules and another  from fullerene molecules) , Converse Unitary Negation1, Converse Unitary Negation0, Unitary Negation1, Unitary Negation0, "0" and "1" Matrix= Constants; b) three variable logic functions AND, NAND, OR, NOR analogs; c) four variable logic functions OR, NOR, AND, NAND analogs, d) molecular cell that simulates one of Life figures, e) summator of neuromolecular network that simulates sigmoidal behaviour of artificial neurone. This was done based on quantum chemical investigations of organic photoinduced electron donor molecules: a) carbazole, 3,6dibromcarbazole, TeMePhDA, PhDA; b) electron acceptor molecules: TCNQ, TCNB, TeClBQ, small empty and endohedral fullerene molecules: C_{60}, C_{28}, C_{28}H_{4}, C_{24}H_{2}, C_{20}, C_{20}H_{6}, A@C_{60}, A=3DBe, Zn, Cd and c) electron insulator molecules.
[1] Tamulis A., Stumbrys E., Tamulis V. and
Tamuliene, J., "Quantum Mechanical Investigations of
Photoactive Molecules, Supermolecules, Supramolecules and Design
of Basic Elements Molecular Computers", accepted: NATO ASI
series, High Technology; Vol. 9, Ed. by F. Kajzar, V.M.
Agranovich and C.Y.C. Lee, "Photoactive Organic Materials:
Science and Applications", June 2530, 1995, Avignon,
France, Kluver Academic Publishers, Doderecht/Boston/London,
1996, p.p. 5366.
[2]. Balevicius L.M., Stumbrys E., Tamulis A.,
"Conformations and Electronic Structure of Fullerene C_{24}
and C_{26} Molecules", Fullerene Science and
Technology, accepted for publication 1997, vol. 5, No. 1.
[3] Tamulis, A., Tamulis, V., "Molecular Electronics :
Advanced Technology", Science and Arts of Lithuania, 1994,
vol. 2, No 4, p.p. 4047, (in Lithuanian).
[4] Tamulis A., Tamulis V., (1995) "Quantum Mechanical
Design of Basic Elements of Molecular Computers", accepted:
"#8 Newsletter of International Society of Molecular
Electronics and BioComputing", 13 pages,4 figures.
[5] Tamulis A., Braga M., Klimkans A., "Quantum Chemical
Investigation of Two Fullerene C_{60} Molecules",
Fullerene Science and Technology, 1995, vol. 3, No. 5, p.p.
603610.
*Corresponding Address:
Dr. Arvydas Tamulis,senior research fellow Institute of
Theoretical Physics and Astronomy, Laboratory of Theoretical
Molecular Electronics
A. Gostauto 12, Vilnius 2600, Lithuania
Home address: DIDLAUKIO 2740, Vilnius 2057, Lithuania
tel#: work +(3702)620861 or home +(3702)778743; fax#:
+(3702)224694 or +(3702)225361;
email: TAMULIS@ITPA.LT or GICEVIC@ITPA.LT
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