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Envelope molecular-orbital theory of extended systems. I. Electronic states of organic quasilinear nanoheterostructures
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Image of FIG. 1.
FIG. 1.

(a) The infinite homopolymer A. (b) The infinite heteropolymer AB. (c) The finite block co-oligomer A-B-C, including the lateral vacua.

Image of FIG. 2.
FIG. 2.

EH bandstructures of the parent polymers. Because of k/ − k symmetry only half of the Brillouin zone is shown.

Image of FIG. 3.
FIG. 3.

Structure and intramolecular electron and hole potential-energy profiles, according to the EH alignments, of the co-oligomer PDA6/PA7/PDA6. The heterojunctions are drawn as abrupt and the vacuum and LOCO levels are not shown.

Image of FIG. 4.
FIG. 4.

DFT and EH band alignments of the parent polymers. Dotted lines: LUCO’s, solid lines: HOCO’s.

Image of FIG. 5.
FIG. 5.

Comparison of the longitudinal MO shapes (gray wiggly lines) and the EMO probability densities (red smooth lines) for (a) LUMO and HOMO, (b) LUMO+1 and HOMO-1, (c) LUMO+2 and HOMO-2, and (d) LUMO+3 and HOMO-3 of PDA52/PA65/PDA52 (see Table I). Functions for holes are displayed “upside down”. The vertical dashed lines indicate the positions of the intramolecular barriers. The horizontal scale is in nanometer (nm).

Image of FIG. 6.
FIG. 6.

Analogous to Fig. 5 for (a) LUMO and HOMO, (b) LUMO+1 and HOMO-1, and (c) LUMO+2 and HOMO-2 of PDA26/PA40/PDA26.


Generic image for table
Table I.

EH values of the effective masses (in units of the vacuum electron mass, m 0) and the frontier CO energies of the parent polymers, and the high-lying hole and low-lying electron energies of the n-block structures. A state marked with an asterisk is unbound with respect to the corresponding intramolecular well. δE ≡ |E EHE EMO|.

Generic image for table
Table II.

Analogous to Table I employing DFT instead of EH.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Envelope molecular-orbital theory of extended systems. I. Electronic states of organic quasilinear nanoheterostructures