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A Modified Extended Hückel Calculations For Q1D-Graphites

Published online by Cambridge University Press:  22 February 2011

D. Raković,
R. Kostić,
S. Krstić,
I. Davidova,
B. L. Fayfel and
L. A. Gribov
D. Raković
Affiliation:
Faculty of Electrical Engineering, P.O. Box 816, 11001 Belgrade, Yugoslavia
R. Kostić
Affiliation:
Institute of Physics, P.O. Box 57, 11001 Belgrade, Yugoslavia
S. Krstić
Affiliation:
Faculty of Electrical Engineering, P.O. Box 816, 11001 Belgrade, Yugoslavia
I. Davidova
Affiliation:
V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, USSR Academy of Science, V-344 Moscow, USSR
B. L. Fayfel
Affiliation:
V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, USSR Academy of Science, V-344 Moscow, USSR
L. A. Gribov
Affiliation:
V. I. Vernadsky Institute of Geochemistry and Analytical Chemistry, USSR Academy of Science, V-344 Moscow, USSR
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Abstract

In this paper we have computed electronic density of states for several Q1D graphites: polyacene (PA), polyacenacene (PAA), polyphenanthrene (PP), polyphenanthrophenanthrene (PPhP), and polyperinaphthalene (PPN). The modified extended Hiickel method for finite Q1D chains has been adopted. The change of the electronic properties due to the growth of the Q1D-graphites toward the two-dimensional direction, starting from trans-polyacetylene, cis-polyacetylene or poly(p-phenylene), is discussed. Our calculations show that PA, PAA, and PPN are intrinsic conductors, while PP and PPh are semiconductors with energy gaps of 1,4 eV and 0,8 eV, respectively. The comparison with other computational results is presented.

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References

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