Energetics, structure, and charge distribution of reduced and oxidized n -pyrrole oligomers: A density functional approach

Journal of Chemical Physics

Volumn 129, Issue 16, 2008, Pages

  Dai, Yafei ^a   Blaisten Barojas, Estela ^a  

^a GEORGE MASON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABS RESINS; BINDING ENERGY; CHEMICAL OXYGEN DEMAND; CONDUCTING POLYMERS; CONJUGATED POLYMERS; DENSITY FUNCTIONAL THEORY; DOPING (ADDITIVES); ENERGY GAP; GALLIUM ALLOYS; MOLECULAR SPECTROSCOPY; NITROGEN COMPOUNDS; OLIGOMERS; ORGANIC CONDUCTORS; OXIDATION; POLYPYRROLES; PROBABILITY DENSITY FUNCTION;

A DENSITIES; BAND GAPS; CARBON BONDS; CHARGE REGIONS; FREQUENCY REGIONS; FUNCTIONAL APPROACHES; GAP ENERGIES; HYBRID DENSITY FUNCTIONAL THEORIES; LOCALIZED BANDS; LOCALIZED STATES; N- PYRROLES; OLIGOMER CHAINS; OLIGOMER LENGTHS; OXIDATION LEVELS; PLANARITY; POLYPYRROLE OXIDATIONS; POSITIVE CHARGES; RADIUS OF GYRATIONS; SPATIAL CONFORMATIONS; UNOCCUPIED STATES; VIBRATIONAL FREQUENCIES;

POLYMERS;

EID: 55349122174     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2996297     Document Type: Article

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