Molecular orbital computation of the electrical properties of doped polyaniline

Authors

Catherine C. Lit Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Jason M. Reyes Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Rowel V. Tabajonda Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños
Malou D. Catedral Institute of Mathematical Sciences and Physics, University of the Philippines Los Baños

Abstract

Molecular orbital properties, namely internal energy, HOMO–LUMO gap, bandwidth, and dipole moment, of doped and undoped polyaniline were computed using HyperChem^® 7.0/7.5. These properties were correlated to the electrical conductivity of the polymer. Results show that the addition of dopants ions decreases the total energy, thus increases the stability of the polymers. The metallic dopants have lower energy gaps and have smaller HOMO–LUMO gaps compared to organic dopants, suggesting an increased conductivity. Consequently, the thicker bandwidths resulting from the metallic dopants indicate a higher number of energy states enhancing the conductivity of the polymer. The dipole moment of the organic compounds like H₂SO₄ and CSA are high since they are bulky in structure suggesting high conductivity.

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Issue

2005: Proceedings of the 23rd Samahang Pisika ng Pilipinas Physics Congress

Article ID

SPP-2005-PA-35

Section

Poster Session PA

Published

2005-10-26

How to Cite

[1]

CC Lit, JM Reyes, RV Tabajonda, and MD Catedral, Molecular orbital computation of the electrical properties of doped polyaniline, Proceedings of the Samahang Pisika ng Pilipinas 23, SPP-2005-PA-35 (2005). URL: https://proceedings.spp-online.org/article/view/SPP-2005-PA-35.