Comparison of geometries and electronic structures of polyacetylene, polyborole, polycyclopentadiene, polypyrrole, polyfuran, polysilole, polyphosphole, polythiophene, polyselenophene and polytellurophene

Geometries of monomers through hexamers of cylopentadiene, pyrrole, furan, silole, phosphole, thiophene, selenophene and tellurophene, and monomers through nonamers of borole were optimized employing density functional theory with a slightly modified B3P86 hybrid functional. Bandgaps and bandwidths...

Full description

Saved in:

Bibliographic Details
Published in:	Synthetic metals Vol. 96; no. 3; pp. 177 - 189
Main Authors:	Salzner, U., Lagowski, J.B., Pickup, P.G., Poirier, R.A.
Format:	Journal Article
Language:	English
Published:	Lausanne Elsevier B.V 15-08-1998 Amsterdam Elsevier Science New York, NY
Subjects:	Applied sciences Electronic structures Exact sciences and technology Geometries Organic polymers Physicochemistry of polymers Polyborole Polycyclopentadiene Polyfuran Polyphosphole Polyselenophene Polysilole Polytellurophene Properties and characterization Structure, morphology and analysis Polyfuran Polyborole Electronic structures Polysilole Geometries Polyphosphole Polycyclopentadiene Polyselenophene Polytellurophene Band structure Tellurium Organic compounds Theoretical study Boron polymer Oligomer Heterocyclic polymer Phosphorus polymer Conducting polymers Geometrical structure Acetylene polymer Cyclodiene polymer Electronic structure Selenium containing polymer Density functional method Furan derivative polymer Thiophene polymer Comparative study Silicon polymer Pyrrole polymer
Online Access:	Get full text
Tags:	Add Tag No Tags, Be the first to tag this record!

Be the first to leave a comment!