Croatica Chemica Acta, Vol. 61 No. 1, 1988.
Izvorni znanstveni članak
Matrix Defectivity and Strange Electronic States of Polymers
G. Biczo
; Central Research Institute of Chemistry, Hungarian Academy of Sciences, H-1525 Budapest 114, P. O. Box 17, Hungary
Sažetak
The significance of matrix defectivity in creating unusual
electronic states in polymers and crystals is discussed in (i) non-
-self-consistent, (ii) self-consistent, (iii) better than self-consistent
and (iv) real physical level of approximations. The simplest inter-o
mediate and almost intermediate one-electron states are derived
in a very elementary way for end-perturbed finite monoatomic
linear chains by the direct recursion (transfer matrix) method. A
linear model chain is given with two-atomic elementary cells,
which has the inner-band intermediate state. Instead of the usual
energy-wave vector plot of the band theory, a simpler lambda-x
dispersion (LXD) diagram is introduced to represent the band
structure. Better terminations are proposed to the creation of intermediate states in earlier studied polymers at the second (ab initio
Hartree-Fock) level on the ground of trivial first (Huckel) level
calculations. More complicated defectivities are sketched. Design
of polymeric intermediate states is treated.
Ključne riječi
Hrčak ID:
175878
URI
Datum izdavanja:
28.4.1988.
Posjeta: 517 *