Document Server@UHasselt >
Research >
Research publications >

Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/6593

Title: Density functional crystal orbital study of cyano-substituted poly(para-phenylene-vinylene) and poly(quinoxaline-vinylene)
Authors: Bartha, F.
Howard, I.A.
Geerlings, P.
van Alsenoy, C.
CLEIJ, Thomas
Bogár, F.
Issue Date: 2006
Citation: International journal of quantum chemistry, 106(8). p. 1912-1923
Abstract: We have calculated the optical and electronic properties of several conjugated organic polymers: poly(l)-phenylene-vinylene) (PPV) and its derivatives. Cyano substitutions on the phenylene ring: poly(2-5-dicyano-p-phenylene-vinylene) (2,5-DCN-PPV) and on the vinylene linkage: poly(p-phenylene-7(,8)-(di)cyano-vinylene) are considered. In addition, poly(quinoxahnevinylene) (PQV) is studied. The infinite isolated quasi-ID chains are treated with periodic boundary conditions, using atomic c basis sets. In a comparative study of PPV, some issues regarding the selection of the functionals and basis sets are discussed and excitation energies derived from time-dependent and from ordinary methods are compared. It is concluded that for these polymers the calculations are informative at the B3LYP/6-31G** density functional theory (DFT) level. The absolute values might change with improved methods, but the similarity of the polymers suggests that the relative characterization is adequate. Band structures are communicated along with characteristics of the highest occupied and the lowest unoccupied crystal orbitals (HCCO and LUCO). Electron affinities, ionization potentials, valence and conduction bandwidths, and effective masses at the bandgap are given
URI: http://hdl.handle.net/1942/6593
DOI: 10.1002/qua.20937
ISI #: 000236983800024
ISSN: 0020-7608
Category: A1
Type: Journal Contribution
Validation: ecoom, 2007
Appears in Collections: Research publications

Files in This Item:

There are no files associated with this item.

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.