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Design of Basic Elements
of Molecular Computers Based
on Quantum Mechanical Investigation
of Photoactive Organic
and Fullerene Molecules

A. Tamulis*

Institute of Theoretical Physics and Astronomy,
Laboratory of Theoretical Molecular Electronics

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.


Work is underway in our group to design and produce molecular-level implementations of the basic elements of photovoltaic cells, solar cells, molecular devices for electronically genome regulation and digital and postdigital computers. The resultant classical and quantum molecular devices could be used for much faster, low power logic, simplified high speed memory in digital (classical and quantum logic) molecular computers, cellular automata and neuromolecular networks.

The molecular implementation (MI) of two-, three-, four-variable logic functions, summators of neuromolecular networks, and cells of molecular cellular automata have been designed based on the results of quantum mechanical calculations of photo-induced electron donors, electron insulators, and electron acceptors, as well as fullerene and endohedral fullerene molecules. A complete set of sixteen MI of two-variable logic functions (for example OR, AND, IMPLICATION, EQUIVALENCE, DIFFERENCE, etc.) has been designed and the use of MI of two-variable molecular logic function initial basis sets has been proposed ({OR, AND, NEGATION} or {NOR}, or/and {NAND}). See in more detail [2-6].

We have plans to perform quantum mechanical searches for novel advanced photoactive molecules to be used to design and construct classical and quantum nano- and pico-size molecular devices. Simulations of MI of photovoltaic cells, solar electromagnetic radiation energy converters, variable resistors, and summators as well as theoretical design of molecular and quantum neural networks will be carried out using already completed quantum mechanical calculations of organic electron insulators, photo-induced electron donor and electron acceptor molecules, photoactive supermolecules, electron donor and electron acceptor oligomers, empty and endohedral fullerene molecules and self-assemblies of supramolecules.

Changes in the electronic characteristics of certain supramolecules and supermolecules (which are prospective components of MI of basic elements of classical and quantum digital and postdigital computers), caused by defined energy quanta of light or single electrons acting on them, will be evaluated. Their electronic resistance and accumulation of electrons become altered due to charge transfer processes which depend on certain quantum parameters of molecules: point set groups, energies of electron levels, dipole (multipole) moments, electron affinity, ionization potential, molecular orbitals, electron density, electrostatic-potential derived charges, bond orders, net atomic charges, free valences, total energy, energy of formation, singlet and triplet UV/Visible spectra, IR and Raman spectra, polarizabilities, hyperpolarizabilities, magnetic moments, NMR properties, geometry optimization, atoms in molecules properties etc. These quantum parameters of molecules and molecular derivatives will be calculated using quantum chemical and mechanical methods: MNDO, AM1, PM3, Hartree-Fock, MP2, MP3, MP4, MP5, CI, CIS, Density functional (XAlpha, LYP, BLYP, VWN5, PW91, Becke3) using MOPAC-7, GAMESS, Gaussian 94 programes.

In order to investigate electrons and holes localized on molecular derivatives under investigation, calculations of molecular ions will be performed; quantum coherence time will be evaluated in all molecular devices. The designed MI of cells of classical and quantum cellular automata will be investigated through quantum mechanical calculations and the probabilities of electrons hopping to various branches of elementary MI of cells of classical and quantum cellular automata will be evaluated. The quantum mechanical investigations of designed MI of two-, three-, and four-variable classical and quantum logic functions will be performed. Design of MI of classical and quantum logic functions complete basis sets from the MI of initial basis sets will be performed in order to design integrated MI of classical and quantum circuits.

It will be performed quantum mechanical search for the magnetic properties of molecule-based materials for the design of magnetically active molecular devices.

Once designed and constructed classical and quantum molecular devices could be used for the development of classical and quantum logic molecular implementation digital computers, cellular automata, neuromolecular networks and molecular devices for electronically genome regulation.

Our References have been published:
[1]. Tamulis, A.; Braga, M. and Klimkans, A. (1995) "Quantum Chemical Investigations of Two Fullerene C_60 Molecules" Fullerene Science and Technology, Vol. 3, No.5, p.p. 603-610.
[2]. Tamulis, A. and Tamulis, V. (1994) "Molecular Electronics - Advanced Technology", Science and Arts of Lithuania, Vol. 2, No. 4, p.p. 40-47 (in Lithuanian).
[3]. Tamulis, A.; Stumbrys, E.; Tamulis, V.; Tamuliene, J. (1996) "Quantum Mechanical Investigations of Photoactive Molecules, Supermolecules, Supermolecules and Design of Basic Elements of Molecular Computers", NATO ASI series "Photoactive Organic Materials - Science and Applications", Edited by F. Kajzar, V.M. Agranovich and C.Y.-C. Lee, 3. High Technology - Vol. 9, p.p. 53-66.

Reported in Conferences:
[4]. Tamulis, A.; Giceviciute-Tamuliene, J.; Stumbrys, E.; Tamulis, V. and Nakas, A. (1995) "Quantum Mechanical Design of Self-Assembly of Photoactive Supramolecules and Design of Basic Elements of Molecular Devices," in: Book of Abstracts of NATO ASI on "Physics of Biomaterials: Fluctuations, Self-assembly and Evolution", held in Geilo, Norway, 27 March- 06 April 1995, p. 52.
[5]. Tamulis, A., Stumbrys, E., Tamulis, V., Giceviciute-Tamuliene, J. and Nakas, A. (1995) "Stability Investigations of Small Empty and Endohedral Fullerene Molecules, Disc-like Supramolecules and Design of Basic Elements of Molecular Computers," in: Book of Abstracts, NATO ASI on "Localized and Itinerant Molecular Magnetism: From molecular Assemblies to the Devices", 22 April-03 May, 1995, Tenerife, Spain, p. 520.

Accepted by journals:
[6]. Tamulis, A. and Tamulis, V. (1995) "Quantum Mechanical Design of Basic Elements of Molecular Computers", accepted: Newsletter #8 of International Society for Molecular Electronics and BioComputing, 4 figures.
[7]. Balevicius, L.M., Stumbrys, E., Tamulis, A. (1996), "Conformations and Electronic Structure of Fullerene C_24 and C_26 Molecules", accepted: Fullerene Science and Technology, vol. 5, No 1, 1997, 12 pages, 2 figures, 1 table.

*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 27-40, Vilnius 2057, Lithuania
tel#: work +(370-2)-620861 or home +(370-2)-778743; fax#: +(370-2)-224694 or +(370-2)-225361; e-mail: TAMULIS@ITPA.LT or GICEVIC@ITPA.LT


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