title: Functionalization-induced changes in the structural and physical properties of amorphous polyaniline: a first-principles and molecular dynamics study.
abstract: In this paper, we present a first-principles and molecular dynamics study to delineate the functionalization-induced changes in the local structure and the physical properties of amorphous polyaniline. The results of radial distribution function (RDF) demonstrate that introducing -SO3(-)Na(+) groups at phenyl rings leads to the structural changes in both the intrachain and interchain ordering of polyaniline at shorter distances (≤5 Å). An unique RDF feature in 1.8-2.1 Å regions is usually observed in both the interchain and intrachain RDF profiles of the -SO3(-)Na(+) substituted polymer (i.e. Na-SPANI). Comparative studies of the atom-atom pairs, bond structures, torsion angles and three-dimensional structures show that EB-PANI has much better intrachain ordering than that of Na-SPANI. In addition, investigation of the band gap, density of states (DOS), and absorption spectra indicates that the derivatization at ring do not substantially alter the inherent electronic properties but greatly change the optical properties of polyaniline. Furthermore, the computed diffusion coefficient of water in Na-SPANI is smaller than that of EB-PANI. On the other hand, the Na-SPANI shows a larger density than that of EB-PANI. The computed RDF profiles, band gaps, absorption spectra, and diffusion coefficients are in quantitative agreement with the experimental data.
authors: Key Laboratory of Optoelectronic Technology &Systems, Education Ministry of China, Chongqing University and College of Opto-electronic Engineering, Chongqing University, Chongqing 400044, China.|Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.|Institute of Microelectronics, Tsinghua University, 100084 Beijing, China.
authors: X P
authors: XP
authors: Chen
authors: Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors: Q H
authors: QH
authors: Liang
authors: Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors: J K
authors: JK
authors: Jiang
authors: Changzhou Institute of Technology Research for Solid State Lighting, 213161 Changzhou, China.
authors: Cell K Y
authors: CK
authors: Wong
authors: Changzhou Institute of Technology Research for Solid State Lighting, 213161 Changzhou, China.
authors: Stanley Y Y
authors: SY
authors: Leung
authors: Key Laboratory of Optoelectronic Technology &Systems, Education Ministry of China, Chongqing University and College of Opto-electronic Engineering, Chongqing University, Chongqing 400044, China.|Changzhou Institute of Technology Research for Solid State Lighting, 213161 Changzhou, China.
authors: H Y
authors: HY
authors: Ye
authors: Faculty of Electromechanical Engineering, Guilin University of Electronic Technology, 541004 Guilin, China.
authors: D G
authors: DG
authors: Yang
authors: Institute of Microelectronics, Tsinghua University, 100084 Beijing, China.
authors: T L
authors: TL
authors: Ren