Skip to main content Accessibility help

A Modified Extended Hückel Calculations For Q1D-Graphites

  • D. Raković (a1), R. Kostić (a2), S. Krstić (a1), I. Davidova (a3), B. L. Fayfel (a3) and L. A. Gribov (a3)...


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.



Hide All
1. Hoffman, R., J. Chem. Phys. 39, 1397 (1963).
2. Gribov, L.A., Theory of Infrared Spectra of Polymers (Nauka, Moscow, 1977), in Russian.
3. Krebs, G., Foundations of Cristalochemistry of Unorganic Compounds (Mir, Moscow, 1971), in Russian.
4. Vol'kenstein, M.V., Gribov, L.A., Elyashevich, M.A., and Stepanov, B.I., Molecular Vibrations, 2nd ed. (Nauka, Moscow, 1972), in Russian.
5. Bredas, J.L., Chance, R.R., Baughman, R.H., J. Chem. Phys. 76, 3673 (1982).
6. Gubanov, V.A., Zhukov, V.P., and Litinskii, A.O., Semiempirical Methods of Molecular Orbitals in Quantum Chemistry (Nauka, Moscow, 1976), in Russian.
7. Yamabe, T., Tanaka, K., Ohzeki, K., Yata, S., Sol. St. Comm. 44, 823 (1982).
8. Tanaka, K., Ohzeki, K., Nankai, S., Yamabe, T., Shirakawa, H., J. Phys. Chem. Solids 44, 1069 (1983).
9. Tanaka, K., Ueda, K., Koike, T., Yamabe, T., Sol. St. Comm. 51, 943 (1984).
10. Tanaka, K., Koike, T., Ueda, K., Ohzeki, K., Yamabe, T., Yata, S., Synth. Met. 11, 61 (1985).
11. Fincher, R. Jr., Ozaki, M., Tanaka, M., Peebles, D., Lauchlan, L., Heeger, A.J., McDiarmid, A.G., Phys. Rev. B 20, 1589 (1979).
12. Shacklette, L.W., Eckhardt, H., Chance, R.R., Miller, G.G., Ivory, D.M., Baughman, R.H., J. Chem. Phys. 73, 4098 (1980).
13. Kertész, M., Adv. Quantum Chem. 15, 161 (1982), and references therein.
14. Fayfel', B.L., Realization of Quantumchemical Calculation Method for Electronic Zonal Structure of Polymers, Layered Systems and Crystals, M.S. Dissertation (Saratov Univ., Saratov, 1989), in Russian.
15. Fayfel', B.L. and Gribov, L.A., Zh. Strukt. Khim. 24 (3), 39 (1983).
16. Evarestov, R.A., Quantumchemical Methods in Solid State Theory (LGU, Leningrad, 1982).
17. Fayfel', B.L., Gribov, L.A., Dmitrienko, A.O., Bol'shakov, A.F., Kristallogr. 31 (5), 837843 (1986).

A Modified Extended Hückel Calculations For Q1D-Graphites

  • D. Raković (a1), R. Kostić (a2), S. Krstić (a1), I. Davidova (a3), B. L. Fayfel (a3) and L. A. Gribov (a3)...


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed