Design of Basic Elements
of Digital and Postdigital Computers
Based on Quantum Mechanical Investigation
of Fullerene and Photoactive Molecules
A. Tamulis1,*, E. Stumbrys2,
L.M. Balevicius2, V. Tamulis3, J. Tamuliene1
1Institute
of Theoretical Physics and Astronomy,
Laboratory of Theoretical Molecular Electronics
2Faculty of Physics, Vilnius
University,
Sauletekio al. 9, III rumai, 2054 Vilnius, Lithuania
3Faculty 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 C20+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 MOPAC-PM3 method [1].
The quantum mechanical investigations of fullerene C24,
C26, C28 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 Jahn-Teller distortion. The
most stable occurs C24 D6 symmetry
conformation with term =13EMBED Equation.2 =14=01=15 = and open
shell C26 D3h symmetry conformation with
term =13EMBED Equation.2 =14= =01=15 [2].
The stability and geometry of clathrates C60 + CS2
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
disc-like pentayne (pentakis(phenyle thynyl)phenyl) molecules
with radicals R =3D -OC5H11, -CH3,
-CF3, -CN and seven organic electron acceptor
molecules: TNF, TeNF, TCNQ, TN9(CN)2F,
TCNB, TeClBQ, TeFTCNQ were performed using the MOPAC-PM3 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 disc-like pentayne with -CH3 radical
and TeNF or TN9(CN)2F molecules - 2.16 and
2.20 kcal/mol respectively. It was founded that: a) all
investigated supramolecules: disc-like 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, 3-5].
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 Negation-1, Converse
Unitary Negation-0, Unitary Negation-1, Unitary Negation-0,
"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 photo-induced electron donor molecules:
a) carbazole, 3,6-dibromcarbazole, TeMePhDA, PhDA; b) electron
acceptor molecules: TCNQ, TCNB, TeClBQ, small empty and
endohedral fullerene molecules: C60, C28, C28H4,
C24H2, C20, C20H6,
A@C60, 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 25-30, 1995, Avignon,
France, Kluver Academic Publishers, Doderecht/Boston/London,
1996, p.p. 53-66.
[2]. Balevicius L.M., Stumbrys E., Tamulis A.,
"Conformations and Electronic Structure of Fullerene C24
and C26 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. 40-47, (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 C60 Molecules",
Fullerene Science and Technology, 1995, vol. 3, No. 5, p.p.
603-610.
*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: [email protected] or [email protected]
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